The logfile is composed of output from the following programs:
The following warnings were issued:
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: f2mtz version 6.3 : 19/11/09## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:00 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Maximum number of columns in this version: 80 Data line--- title convert xds to mtz (P43212) Data line--- symmetry P43212 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Data line--- cell 78.7133 78.7133 36.8404 90.0 90.0 90.0 Data line--- format '(3F4.0,2F8.2)'
$TEXT:Warning: $$ comment $$ WARNING: Format I replaced with F $$
Data line--- skipline 0 First 0 lines of file will be skipped. Data line--- labout H K L I SIGI Number of columns to be read in: 5 Data line--- ctypout H H H J Q Data line--- PNAME lizozim Data line--- DNAME 1 Data line--- XNAME lizo Data line--- end FORMATTED OLD file opened on unit 1
Logical name: HKLIN, Filename: C:/SOLVE_REFINE/lizozim/mr-refine-build\lizozim-xds.hkl
****Reflection rejected: record contains only zeros (blank line?)****.
WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_1_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 203304 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : From f2mtz 10/ 5/2013 18:07:00 * Column Labels, Types, Ranges [and Dataset IDs] : H H -51.0000 53.0000 0 K H -33.0000 54.0000 0 L H -26.0000 26.0000 0 I J -445.5400 999999.0000 1 SIGI Q 10.4630 25919.0000 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Number of Symmetry Operations = 8 * Number of Primitive Operations = 8 * Space Group = 96 'P 43 21 2' * Lattice Type = P * Point Group Name = PG422 * Symmetry Operations : Symmetry 1 X, Y, Z 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 2 -Y+1/2, X+1/2, Z+3/4 0.00 -1.00 0.00 0.50 1.00 0.00 0.00 0.50 0.00 0.00 1.00 0.75 0.00 0.00 0.00 1.00 Symmetry 3 -X, -Y, Z+1/2 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 0.00 1.00 Symmetry 4 Y+1/2, -X+1/2, Z+1/4 0.00 1.00 0.00 0.50 -1.00 0.00 0.00 0.50 0.00 0.00 1.00 0.25 0.00 0.00 0.00 1.00 Symmetry 5 X+1/2, -Y+1/2, -Z+1/4 1.00 0.00 0.00 0.50 0.00 -1.00 0.00 0.50 0.00 0.00 -1.00 0.25 0.00 0.00 0.00 1.00 Symmetry 6 Y, X, -Z 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 7 -X+1/2, Y+1/2, -Z+3/4 -1.00 0.00 0.00 0.50 0.00 1.00 0.00 0.50 0.00 0.00 -1.00 0.75 0.00 0.00 0.00 1.00 Symmetry 8 -Y, -X, -Z+1/2 0.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 0.00 1.00 203304 input reflections processed
f2mtz: Normal termination Times: User: 0.0s System: 0.0s Elapsed: 0:02
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The following warnings were issued:
Wilson Plot - Suggested Bfactor 9.4 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). convert xds to mtz (P43212) |
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: TRUNCATE version 6.3 : 04/12/09## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:02 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
TRUNCATE INTENSITIES TO AMPLITUDES ================================== <h2>Contents Command Input Input MTZ File Output File Volume, Solvent Content etc Scale from Wilson Plot Analysis of Mean Intenity Header Information to Output MTZ File Distribution of Observed Intensity Acentric Moments of Intensity Centric Moments of intensity Cumulative Intensity Distribution Mean Amplitude vs. Resolution Anisotropic Analysis: FALLOFF <h3>Command Input TITLE TRUNCATE NRESIDUE LABOUT ANOMALOUS CELL CONTENTS HEADER FALLOFF HISTORY LABIN PLOT RANGES RESOLUTION RSCALE SCALE SYMMETRY VPAT
Data line--- title convert xds to mtz (P43212) Data line--- truncate YES Data line--- anomalous YES Data line--- nresidue 129 Data line--- plot OFF Data line--- labin IMEAN=I SIGIMEAN=SIGI Data line--- falloff yes Data line--- PNAME lizozim Data line--- DNAME 1 Data line--- RSIZE 80 Data line--- end
<h3>Input MTZ File
OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: C:/Ccp4Temp\lizozim_3_1_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 203304 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI * Column Types : H H H J Q * Associated datasets : 0 0 0 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96)
Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Reciprocal space symmetry: Space group: "P 43 21 2" Point group: "PG422" Laue group: "4/mmm" Reference asymmetric unit: "h>=k and k>=0 and l>=0" (change of basis may be applied) Spacegroup 96 "P 43 21 2" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -k,+h,+l 5 -h,-k,+l 7 +k,-h,+l ISYM 9 +h,-k,-l 11 +k,+h,-l 13 -h,+k,-l 15 -k,-h,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +k,-h,-l 6 +h,+k,-l 8 -k,+h,-l ISYM 10 -h,+k,+l 12 -k,-h,+l 14 +h,-k,+l 16 +k,+h,+l Cell Dimensions: 78.71 78.71 36.84 90.00 90.00 90.00
$TEXT:Warning: $$ comment $$ WARNING: **** Beware! - Cell dimensions could permit Twinning **** $$
<h3>Output MTZ File
Warning from LKYOUT: no arguments to LABOUT ! --- CIF Dictionary loaded --- Logical name: "MMCIFDIC", full name "C:\CCP4\6.3\lib\cif_mmdic.lib" Information from DICTIONARY category: Title: mmcif_pdbx.dic Version: 4.018 Datablock id: mmcif_pdbx.dic --- Opening CIF --- Logical name: "DEPOSITFILE", full name "C:/SOLVE_REFINE/lizozim/mr-refine-build\\DepositFiles\\lizozim\\1.truncate" --- CIF opened for output --- The file has been initialised with no data blocks. New data block "data_lizozim[1]" created for logical unit "DEPOSITFILE" Width of bin : 0.0089 Number of bins : 60 Limits on H,K,L.. 0 to 57 0 to 57 0 to 26 Resolution limits in As = 19.09 1.37 as 4sinsq/lsq = 0.00274 0.53555 Resolution limits used for scaling in As = 4.00 1.37 as 4sinsq/lsq = 0.06250 0.53555 FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: C:\CCP4\6.3\lib\data\atomsf.lib
<h3>Volume, Solvent Content etc **** Volume solvent content etc *** Asymmetric Unit Contents Scattering Factor Constants Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC) C 645 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216 N 174 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529 O 194 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251 H 1032 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003 Volume per atom = 10.0 A**3 total number of atoms in unit cell = 16360 unit cell volume = 228255.2 F000 = 61376.0 fraction of unit cell occupied by atoms = 0.717 ===== starting resolution = 19.09 finishing resolution = 1.37 resolution increment for plotting = 0.01 <h3>Scale from Wilson Plot ******* Wilson Plots ******* Nref is the number of observed reflections in a hemisphere of reciprocal space. N_unq is an estimate of the number of possible reflections in an asymmetric unit of reciprocal space ( Nref should be approximately equal to Nsymp*N_unq) Mn(ff) is the expected value of f**2 Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and the corresponding resolution limit. Mn(fobssq) is the average value of Fobs**2 If the reflections which were not measured were all weak, then Mn(Fobs**2) is better estimated using all possible reflections N_unq (Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref, ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq. A total of 203304 reflections were included in the Wilson plot 1 1 | | * * | -10+ * * * | | | * -12+ | | * * | * -14+ | * | | -16+ | * | * * | * -18+ * * | * * * * | ** * ** l | * o -20+ g | * * ( | F | * P -22+ * s | q | * * / | M | n -24+ ( | * * f | * f | * ) -26+ * ) | * * * | * * | * * -28+ * | * * * 1 | * 0 | * * * -30+ ** * * | 1 | | * * -32+ * | ** | * | * -34+ | +--+----------+---------+----------+---------+----------+---------+---------+----------+---------+----------+------------ 0 5 10 15 20 25 30 35 40 45 50 4*sinsq/lambdasq *10**2 WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 8 - 60 Resolution range: 3.7970 1.3736 LSQ Line Gradient = -9.445155 Uncertainty in Gradient = 0.2658E+00 X Intercept = -0.9214E+00 Uncertainty in Intercept = 0.4379E-01 For a wilson plot B = - gradient SCALE = exp( - intercept). Least squares straight line gives: B = 9.445 SCALE = 2.51284 where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 9.4: $GRAPHS: Wilson plot -Suggested Bfactor 9.4:A:5,8,10: $$ Range N_obs(P1) N_possible(P1) Mn(ff_allatoms) 1/resol^2 Resolution Mn(Fsquared/n_obs) ln(Mn(Fsquared/n_obs)/Mn(ff) Mn(Fsquared/n_poss) ln(Mn(Fsquared/n_poss)/Mn(ff) $$ i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs) ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss) lnMn(FF/n_poss)/Mn(ff) $$ 1 5352 728 342710. 0.0076 11.48 88294 -1.35621 649109 0.63871 2 7780 1034 321963. 0.0164 7.82 53355 -1.79747 401452 0.22065 3 9444 1196 302964. 0.0252 6.30 45424 -1.89756 358686 0.16883 4 11416 1368 286467. 0.0339 5.43 43610 -1.88233 363928 0.23933 5 12648 1484 271211. 0.0426 4.85 72392 -1.32080 616994 0.82196 6 15312 1762 255867. 0.0517 4.40 94401 -0.99710 820359 1.16508 7 15304 1728 242795. 0.0607 4.06 96376 -0.92396 853554 1.25719 8 16864 1884 230729. 0.0694 3.80 82165 -1.03251 735472 1.15927 9 17812 1976 219766. 0.0781 3.58 86167 -0.93628 776721 1.26252 10 19404 2152 208480. 0.0871 3.39 76187 -1.00665 686954 1.19243 11 19776 2168 199127. 0.0960 3.23 61698 -1.17169 562794 1.03897 12 20000 2234 190188. 0.1049 3.09 50163 -1.33274 449086 0.85920 13 22168 2396 181798. 0.1136 2.97 43246 -1.43600 400112 0.78885 14 21440 2412 173793. 0.1227 2.86 31408 -1.71082 279178 0.47398 15 23080 2548 166727. 0.1314 2.76 32321 -1.64063 292768 0.56303 16 22624 2516 159770. 0.1403 2.67 28983 -1.70703 260614 0.48931 17 24980 2764 153181. 0.1492 2.59 23581 -1.87119 213113 0.33020 18 24644 2748 147272. 0.1581 2.51 24698 -1.78556 221491 0.40810 19 25456 2824 141679. 0.1671 2.45 22738 -1.82952 204965 0.36928 20 26996 2976 136323. 0.1759 2.38 20078 -1.91542 182129 0.28969 21 25336 2826 131441. 0.1849 2.33 22873 -1.74860 205063 0.44476 22 28304 3080 126766. 0.1936 2.27 20195 -1.83691 185584 0.38116 23 27696 3108 122449. 0.2025 2.22 19205 -1.85251 171142 0.33480 24 28176 3132 118168. 0.2116 2.17 17786 -1.89372 160002 0.30308 25 29212 3204 114325. 0.2203 2.13 17613 -1.87038 160587 0.33979 26 29012 3188 110722. 0.2291 2.09 17656 -1.83597 160673 0.37234 27 30092 3396 107112. 0.2381 2.05 14214 -2.01968 125946 0.16198 28 30532 3392 103877. 0.2469 2.01 13514 -2.03948 121642 0.15787 29 30916 3440 100572. 0.2558 1.98 11368 -2.18007 102167 0.01573 30 30420 3416 97697. 0.2647 1.94 11736 -2.11920 104512 0.06743 31 33172 3692 94870. 0.2735 1.91 9775 -2.27267 87828 -0.07713 32 31804 3548 92153. 0.2825 1.88 9473 -2.27503 84913 -0.08182 33 31916 3654 89558. 0.2914 1.85 7647 -2.46054 66795 -0.29325 34 33260 3704 87174. 0.3002 1.83 7392 -2.46756 66373 -0.27262 35 34116 3848 84782. 0.3091 1.80 6448 -2.57633 57167 -0.39412 36 32728 3720 82554. 0.3181 1.77 6555 -2.53323 57670 -0.35872 37 34352 3884 80449. 0.3270 1.75 5578 -2.66873 49338 -0.48893 38 35104 3912 78451. 0.3357 1.73 5797 -2.60518 52016 -0.41092 39 34284 3932 76558. 0.3446 1.70 5092 -2.71036 44399 -0.54483 40 34392 3916 74641. 0.3535 1.68 5122 -2.67918 44982 -0.50643 41 36192 4104 72950. 0.3622 1.66 4576 -2.76890 40356 -0.59202 42 36532 4112 71230. 0.3711 1.64 4938 -2.66893 43871 -0.48465 43 36056 4136 69611. 0.3800 1.62 4641 -2.70799 40459 -0.54264 44 36888 4224 68076. 0.3891 1.60 4306 -2.76059 37605 -0.59349 45 37056 4220 66584. 0.3979 1.59 3794 -2.86515 33312 -0.69255 46 37756 4340 65175. 0.4067 1.57 3664 -2.87850 31876 -0.71523 47 37000 4260 63801. 0.4157 1.55 3592 -2.87704 31199 -0.71539 48 37244 4306 62505. 0.4245 1.53 3285 -2.94583 28414 -0.78835 49 39932 4588 61233. 0.4334 1.52 3309 -2.91814 28797 -0.75440 50 37740 4380 60021. 0.4424 1.50 3114 -2.95871 26833 -0.80504 51 37500 4408 58858. 0.4511 1.49 2913 -3.00587 24784 -0.86495 52 38548 4592 57742. 0.4600 1.47 2934 -2.97964 24629 -0.85205 53 39168 4584 56669. 0.4688 1.46 2426 -3.15108 20727 -1.00580 54 38696 4680 55622. 0.4777 1.45 2820 -2.98198 23314 -0.86954 55 30604 4564 54622. 0.4864 1.43 2367 -3.13873 15873 -1.23580 56 23740 4728 53654. 0.4955 1.42 2176 -3.20529 10924 -1.59163 57 20824 4820 52728. 0.5043 1.41 1866 -3.34136 8062 -1.87803 58 16020 4836 51831. 0.5133 1.40 2034 -3.23781 6739 -2.04006 59 12952 4728 50969. 0.5220 1.38 1963 -3.25655 5379 -2.24880 60 7856 4848 50131. 0.5300 1.37 1854 -3.29731 3004 -2.81460 $$ For inline graphs use a Java browser <h3>Analysis of Mean Intensity Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs 1 0.00274 0.01162 9.28 87122.2 2264.8 678 94 2 0.01162 0.02050 6.98 53000.7 1384.9 979 131 3 0.02050 0.02938 5.83 45252.0 1185.5 1185 151 4 0.02938 0.03826 5.11 43518.6 1142.9 1430 172 5 0.03826 0.04714 4.61 72300.9 1891.1 1583 187 6 0.04714 0.05602 4.22 94253.6 2463.3 1917 222 7 0.05602 0.06490 3.93 96225.2 2515.6 1916 217 8 0.06490 0.07378 3.68 82048.1 2150.4 2111 236 9 0.07378 0.08267 3.48 86108.6 2257.6 2228 248 10 0.08267 0.09155 3.31 76108.2 2000.1 2428 269 11 0.09155 0.10043 3.16 61673.0 1630.9 2473 272 12 0.10043 0.10931 3.02 50102.7 1332.7 2503 281 13 0.10931 0.11819 2.91 43230.0 1157.1 2772 300 14 0.11819 0.12707 2.81 31384.1 853.1 2682 302 15 0.12707 0.13595 2.71 32310.0 877.5 2886 319 16 0.13595 0.14483 2.63 28962.2 791.7 2830 315 17 0.14483 0.15371 2.55 23576.9 654.9 3123 346 18 0.15371 0.16259 2.48 24686.0 683.5 3082 344 19 0.16259 0.17147 2.41 22716.7 635.9 3185 354 20 0.17147 0.18035 2.35 20074.7 569.6 3375 372 21 0.18035 0.18923 2.30 22851.3 641.4 3170 355 22 0.18923 0.19811 2.25 20189.3 577.8 3539 385 23 0.19811 0.20699 2.20 19199.7 554.3 3463 389 24 0.20699 0.21587 2.15 17775.5 519.5 3524 392 25 0.21587 0.22475 2.11 17606.1 515.9 3653 401 26 0.22475 0.23363 2.07 17653.2 518.4 3627 399 27 0.23363 0.24251 2.03 14204.1 434.3 3764 425 28 0.24251 0.25139 1.99 13512.2 417.1 3817 424 29 0.25139 0.26027 1.96 11363.6 365.2 3866 431 30 0.26027 0.26915 1.93 11731.5 375.2 3804 427 31 0.26915 0.27803 1.90 9771.6 326.8 4148 462 32 0.27803 0.28691 1.87 9471.5 320.1 3976 444 33 0.28691 0.29579 1.84 7642.5 273.5 3992 458 34 0.29579 0.30467 1.81 7390.7 268.1 4158 463 35 0.30467 0.31355 1.79 6445.7 247.5 4266 482 36 0.31355 0.32243 1.76 6555.0 249.3 4091 465 37 0.32243 0.33131 1.74 5574.5 228.7 4297 486 38 0.33131 0.34019 1.71 5796.7 235.3 4388 489 39 0.34019 0.34907 1.69 5091.5 220.6 4286 492 40 0.34907 0.35795 1.67 5118.3 222.2 4302 490 41 0.35795 0.36683 1.65 4576.2 212.9 4524 513 42 0.36683 0.37571 1.63 4936.5 222.3 4568 515 43 0.37571 0.38459 1.61 4641.0 216.4 4507 517 44 0.38459 0.39347 1.59 4304.2 208.9 4613 528 45 0.39347 0.40235 1.58 3792.8 199.9 4633 528 46 0.40235 0.41123 1.56 3663.7 197.4 4720 543 47 0.41123 0.42011 1.54 3590.5 197.6 4627 533 48 0.42011 0.42899 1.53 3284.1 192.7 4657 539 49 0.42899 0.43787 1.51 3308.3 195.0 4992 574 50 0.43787 0.44675 1.50 3113.2 192.1 4719 548 51 0.44675 0.45563 1.48 2912.9 189.5 4688 551 52 0.45563 0.46451 1.47 2933.0 191.4 4820 574 53 0.46451 0.47339 1.45 2424.8 182.3 4898 574 54 0.47339 0.48227 1.44 2819.6 192.2 4837 585 55 0.48227 0.49115 1.43 2366.3 180.9 3827 571 56 0.49115 0.50003 1.41 2174.4 174.7 2969 591 57 0.50003 0.50891 1.40 1866.0 171.8 2603 603 58 0.50891 0.51779 1.39 2032.9 175.3 2004 605 59 0.51779 0.52667 1.38 1963.4 176.8 1619 591 60 0.52667 0.53555 1.37 1854.0 177.8 982 606 Analysis of mean intensity by parity for reflection classes For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition, eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not Range Min_S Dmax Nref 1 2 3 4 5 6 7 8 h k l h+k h+l k+l h+k+l h+k,h+l,k+l 1 0.00274 9.28 678 37.1 37.4 36.7 37.8 36.9 37.6 36.9 37.5 37.1 37.3 36.6 37.8 37.6 36.8 36.2 37.6 2 0.01162 6.98 979 35.7 36.4 35.4 36.7 36.0 36.1 35.9 36.2 36.1 36.0 35.9 36.2 36.8 35.4 35.8 36.1 3 0.02050 5.83 1185 35.8 36.0 35.7 36.1 35.7 36.1 35.5 36.3 36.4 35.4 36.1 35.6 35.8 36.0 36.2 35.8 4 0.02938 5.11 1430 35.3 36.4 35.2 36.5 35.9 35.8 35.2 36.5 35.9 35.8 35.9 35.8 36.1 35.5 35.3 36.0 5 0.03826 4.61 1583 36.0 36.1 36.1 36.0 35.5 36.5 36.2 35.9 35.6 36.5 35.8 36.3 35.8 36.3 35.4 36.2 6 0.04714 4.22 1917 36.9 36.2 36.7 36.4 36.2 37.0 36.9 36.2 37.1 36.1 36.9 36.2 36.2 36.9 37.7 36.2 7 0.05602 3.93 1916 36.4 36.1 36.4 36.0 36.2 36.2 35.2 37.1 36.4 36.0 36.4 36.0 35.8 36.6 35.7 36.4 8 0.06490 3.68 2111 36.1 36.3 36.1 36.4 35.8 36.5 36.2 36.2 36.2 36.3 36.0 36.4 36.6 35.9 36.0 36.3 9 0.07378 3.48 2228 35.6 36.3 35.7 36.2 35.7 36.2 36.2 35.7 35.8 36.1 35.8 36.1 36.0 35.9 35.8 36.0 10 0.08267 3.31 2428 35.9 36.6 35.9 36.6 36.0 36.6 36.1 36.5 36.5 36.1 36.5 36.1 36.4 36.2 36.5 36.2 11 0.09155 3.16 2473 35.4 35.0 35.4 35.0 35.0 35.3 35.1 35.2 34.3 36.0 34.4 36.0 34.8 35.6 33.6 35.7 12 0.10043 3.02 2503 34.0 35.4 33.9 35.4 34.4 35.0 34.8 34.6 34.3 35.1 34.3 35.1 34.3 35.2 34.0 34.9 13 0.10931 2.91 2772 33.5 33.9 33.4 34.0 33.9 33.5 33.9 33.5 33.8 33.6 33.8 33.7 32.9 34.5 34.0 33.6 14 0.11819 2.81 2682 32.8 32.8 32.8 32.8 32.3 33.3 32.2 33.4 32.1 33.5 32.2 33.4 32.3 33.2 30.8 33.5 15 0.12707 2.71 2886 32.8 32.6 32.7 32.7 32.8 32.6 32.2 33.1 33.2 32.3 33.0 32.4 32.5 32.9 33.0 32.6 16 0.13595 2.63 2830 32.7 31.5 32.8 31.4 31.4 32.8 31.7 32.5 31.5 32.8 31.6 32.7 32.7 31.5 30.6 32.6 17 0.14483 2.55 3123 31.7 31.0 31.6 31.1 31.4 31.3 30.3 32.4 32.6 30.2 32.5 30.3 30.3 32.3 32.7 30.9 18 0.15371 2.48 3082 31.9 31.9 31.8 32.0 31.3 32.6 31.8 32.0 32.3 31.5 32.3 31.5 32.0 31.8 32.6 31.7 19 0.16259 2.41 3185 31.3 31.0 31.2 31.1 31.6 30.7 31.7 30.5 31.3 31.0 31.3 30.9 31.0 31.2 32.1 30.8 20 0.17147 2.35 3375 30.6 30.7 30.7 30.7 30.3 31.0 30.6 30.7 30.7 30.7 30.6 30.8 30.8 30.5 30.5 30.7 21 0.18035 2.30 3170 31.3 31.5 31.3 31.5 31.5 31.4 30.7 32.1 31.5 31.4 31.4 31.4 32.1 30.7 30.8 31.6 22 0.18923 2.25 3539 30.4 29.8 30.3 29.9 29.5 30.8 30.9 29.2 30.6 29.6 30.6 29.6 29.6 30.6 31.9 29.5 23 0.19811 2.20 3463 29.5 30.0 29.3 30.1 29.7 29.8 29.9 29.6 30.1 29.4 30.1 29.4 29.6 29.9 30.6 29.5 24 0.20699 2.15 3524 29.8 29.4 29.8 29.4 30.2 29.0 29.5 29.7 29.7 29.5 29.8 29.4 29.7 29.5 29.8 29.5 25 0.21587 2.11 3653 29.6 29.8 29.5 29.9 30.9 28.5 29.8 29.5 29.6 29.7 29.6 29.8 30.0 29.3 29.7 29.7 26 0.22475 2.07 3627 29.1 28.9 29.2 28.8 29.2 28.7 28.6 29.4 28.9 29.1 28.8 29.2 28.9 29.0 28.2 29.2 27 0.23363 2.03 3764 26.8 27.8 26.8 27.7 27.0 27.5 26.9 27.6 27.6 26.9 27.7 26.8 27.5 27.0 27.6 27.1 28 0.24251 1.99 3817 27.0 27.9 27.2 27.7 27.6 27.3 27.5 27.5 27.6 27.4 27.6 27.4 28.0 26.9 27.7 27.4 29 0.25139 1.96 3866 26.4 25.7 26.3 25.7 26.5 25.6 25.5 26.6 26.6 25.4 26.5 25.6 25.8 26.2 26.6 25.9 30 0.26027 1.93 3804 26.5 25.2 26.6 25.1 25.4 26.3 25.7 25.9 25.9 25.7 25.8 25.8 25.8 25.9 25.8 25.8 31 0.26915 1.90 4148 24.7 24.9 24.7 24.9 24.8 24.7 25.1 24.4 24.7 24.9 24.8 24.8 25.1 24.4 25.1 24.7 32 0.27803 1.87 3976 24.6 23.5 24.7 23.4 23.5 24.6 24.1 24.0 23.1 25.0 23.0 25.1 24.1 24.0 22.2 24.7 33 0.28691 1.84 3992 22.7 23.8 22.7 23.8 22.4 24.1 22.5 24.0 22.9 23.6 23.0 23.5 23.3 23.1 21.8 23.7 34 0.29579 1.81 4158 22.4 23.0 22.5 22.9 22.1 23.3 22.8 22.5 22.6 22.7 22.8 22.5 22.1 23.3 22.9 22.6 35 0.30467 1.79 4266 21.3 21.0 21.4 20.9 21.4 20.9 21.4 20.9 21.0 21.2 21.0 21.2 21.2 21.1 21.2 21.1 36 0.31355 1.76 4091 22.3 21.7 22.1 21.8 22.2 21.7 21.5 22.4 21.2 22.8 21.1 22.8 22.5 21.4 19.9 22.7 37 0.32243 1.74 4297 20.4 20.0 20.5 19.9 20.6 19.7 20.1 20.2 20.3 20.0 20.5 19.8 20.0 20.3 20.7 20.0 38 0.33131 1.71 4388 20.3 20.4 20.3 20.4 20.5 20.2 20.7 20.0 19.9 20.8 19.8 20.9 20.3 20.4 19.8 20.6 39 0.34019 1.69 4286 19.1 19.2 19.2 19.2 18.4 19.9 18.8 19.6 18.9 19.5 18.8 19.5 19.7 18.7 18.1 19.5 40 0.34907 1.67 4302 18.8 19.5 18.8 19.5 18.6 19.7 19.9 18.4 19.1 19.2 19.2 19.2 18.9 19.4 19.9 19.0 41 0.35795 1.65 4524 17.9 18.0 17.9 18.0 17.4 18.5 17.9 17.9 17.5 18.3 17.6 18.3 18.2 17.6 17.2 18.2 42 0.36683 1.63 4568 18.1 18.5 18.0 18.6 18.8 17.8 18.7 17.9 18.5 18.1 18.5 18.1 18.0 18.5 19.1 18.0 43 0.37571 1.61 4507 17.8 17.7 17.9 17.6 17.6 18.0 17.9 17.7 18.0 17.6 18.1 17.5 17.5 18.1 18.3 17.6 44 0.38459 1.59 4613 17.7 17.3 17.6 17.4 18.5 16.5 16.9 18.1 17.4 17.7 17.4 17.7 17.6 17.4 16.6 17.8 45 0.39347 1.58 4633 15.6 16.4 15.7 16.2 16.1 15.8 16.3 15.7 16.3 15.7 16.2 15.7 15.9 16.0 16.8 15.7 46 0.40235 1.56 4720 15.8 16.2 15.8 16.2 15.4 16.6 16.4 15.7 16.1 15.9 16.2 15.8 16.0 16.0 16.6 15.8 47 0.41123 1.54 4627 15.2 15.5 15.3 15.4 14.7 16.0 15.6 15.1 15.2 15.5 15.2 15.5 15.7 15.1 15.3 15.4 48 0.42011 1.53 4657 14.4 14.9 14.4 14.9 14.3 15.0 14.7 14.6 14.9 14.4 14.8 14.5 14.4 14.9 15.1 14.5 49 0.42899 1.51 4992 14.7 14.3 14.7 14.2 14.8 14.1 14.4 14.5 14.7 14.2 14.8 14.1 15.0 14.0 15.1 14.3 50 0.43787 1.50 4719 14.0 13.8 13.9 13.8 14.3 13.4 13.7 14.1 14.3 13.5 14.2 13.5 14.5 13.2 14.4 13.7 51 0.44675 1.48 4688 13.1 13.6 13.1 13.7 13.6 13.1 13.5 13.2 13.7 13.0 13.6 13.1 12.6 14.1 14.2 13.1 52 0.45563 1.47 4820 13.1 13.3 13.1 13.3 13.3 13.1 13.7 12.6 13.1 13.2 13.0 13.4 12.6 13.7 13.5 13.1 53 0.46451 1.45 4898 11.5 12.1 11.6 12.1 11.6 12.0 11.2 12.4 11.9 11.7 12.0 11.6 12.2 11.4 11.5 11.9 54 0.47339 1.44 4837 12.7 13.0 12.7 13.0 13.1 12.7 12.7 13.0 12.8 12.9 12.7 13.0 12.5 13.2 12.5 13.0 55 0.48227 1.43 3827 11.7 11.2 11.6 11.3 11.1 11.8 11.3 11.7 11.2 11.8 11.2 11.8 10.8 12.1 10.6 11.7 56 0.49115 1.41 2969 10.9 10.9 10.9 10.9 10.6 11.2 11.0 10.8 10.4 11.4 10.7 11.1 11.6 10.2 10.4 11.1 57 0.50003 1.40 2603 9.7 9.4 9.7 9.5 9.0 10.2 8.9 10.2 9.5 9.6 9.3 9.8 9.5 9.7 8.6 9.9 58 0.50891 1.39 2004 9.7 11.0 10.0 10.7 10.7 9.9 10.3 10.4 10.1 10.6 10.1 10.6 10.6 10.1 9.9 10.5 59 0.51779 1.38 1619 9.6 10.3 9.7 10.2 9.8 10.2 9.4 10.6 9.6 10.4 9.7 10.2 10.2 9.7 8.8 10.4 60 0.52667 1.37 982 8.8 9.9 8.7 9.9 9.5 9.1 9.2 9.5 9.3 9.4 8.8 9.8 10.7 8.1 8.6 9.6 Totals: 203304 22.7 22.8 22.7 22.8 22.6 22.8 22.7 22.8 22.7 22.7 22.7 22.7 22.7 22.7 22.6 22.7 Amplitudes will be scaled by 1.585 from sqrt(I) <h3>Header Information to Output MTZ File WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_3_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 18 * Number of Reflections = 203236 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H J Q F Q D Q G L G L K M K M Y * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96)
Number of reflections input = 203304 Number of terms output = 203236 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
Systematic absences =================== Systematic absences are OMITTED from output file h k l F sd 0 0 -2 5.64 3.00 0 0 2 6.76 2.96 0 0 -3 7.31 3.61 0 0 3 7.82 3.71 0 0 -5 6.91 4.09 0 0 5 8.52 4.56 0 0 -6 6.56 4.24 0 0 6 10.03 4.88 0 0 -7 8.99 5.06 0 0 7 6.67 4.40 0 0 -9 17.70 6.38 0 0 9 15.64 6.28 0 0 -10 15.75 6.83 0 0 10 10.44 6.35 0 0 -11 23.39 6.97 0 0 11 8.29 5.61 0 0 -13 16.24 7.61 0 0 13 10.46 6.62 0 0 -14 9.31 6.20 0 0 14 12.20 7.02 0 0 -15 8.47 5.83 0 0 15 10.59 6.58 0 0 -17 6.85 4.96 0 0 17 10.44 6.84 0 0 -18 22.32 9.05 0 0 18 20.66 8.48 0 0 -19 11.38 7.34 0 0 19 9.01 6.14 0 0 -21 6.64 4.84 0 0 21 9.41 6.40 0 0 -22 16.82 8.46 0 0 22 22.38 8.80 0 0 -23 8.96 6.20 0 0 23 13.13 7.94 0 0 -25 15.06 8.88 0 0 25 23.13 9.20 0 0 -26 12.56 7.98 0 0 26 8.01 5.70 -5 0 0 13.20 1.10 5 0 0 11.83 1.13 -7 0 0 10.09 2.12 7 0 0 6.04 2.78 -9 0 0 5.68 2.99 9 0 0 4.30 2.66 -11 0 0 7.44 3.46 11 0 0 3.46 2.39 -13 0 0 8.43 3.55 13 0 0 10.67 3.20 -21 0 0 6.65 4.15 21 0 0 10.64 4.82 -23 0 0 17.51 4.11 23 0 0 16.60 4.44 25 0 0 27.50 2.37 27 0 0 16.73 4.37 29 0 0 19.58 3.08 31 0 0 9.46 4.84 33 0 0 20.95 2.86 35 0 0 16.11 3.34 0 35 0 7.59 5.37 0 37 0 7.58 5.43 0 39 0 9.89 6.69 0 41 0 8.70 6.00 0 43 0 17.10 8.74 0 45 0 8.13 5.67 0 47 0 11.89 7.63 0 49 0 11.69 7.34 0 51 0 9.92 6.80 0 53 0 7.69 5.56 <h3>Distributions of Observed Intensity Distributions of Observed Intensity Magnitudes ---------------------------------------------- Tables below give percentage of terms for which I.le.Z where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2) Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4)) Z values in tables : 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 <h3>Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY ------------------------------ THEORETICAL Distribution Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3) 9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2) Range Nref N(Z) Moment2 Moment3 Moment4 ----- ---- ---- ------- ------- ------- $TABLE: Acentric Moments of E for k = 1,3,4,6,8: $GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.536x0|5:2,14: : 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.536x0|2:2,17,18: : 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.536x0|48:2,15,16: $$ Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$ $$ 1 0.0116 434 9.4 15.0 16.4 27.0 31.3 37.1 43.5 44.7 49.5 49.5 1.65 3.38 7.80 0.91 1.24 2 0.0205 694 8.2 17.3 22.5 28.5 34.1 36.5 45.1 52.0 57.1 63.0 2.27 8.59 42.12 0.88 1.39 3 0.0294 931 12.4 18.3 23.4 26.5 32.5 38.8 43.7 51.2 55.5 58.4 1.78 4.19 11.79 0.89 1.27 4 0.0383 1176 5.8 16.6 24.0 35.5 37.9 44.7 47.6 52.6 57.8 60.7 1.72 3.75 9.33 0.90 1.26 5 0.0471 1353 13.5 21.7 25.2 32.6 42.4 45.8 48.9 54.2 58.3 60.8 1.99 5.78 21.83 0.88 1.33 6 0.0560 1633 9.5 15.6 24.4 31.4 40.5 44.8 47.4 53.1 59.5 62.5 2.03 6.16 24.33 0.88 1.34 7 0.0649 1645 10.5 21.7 28.9 35.3 42.7 49.4 54.1 58.2 60.7 64.3 2.11 6.47 24.48 0.87 1.37 8 0.0738 1878 7.0 15.4 23.7 30.3 36.0 42.7 45.8 50.9 58.7 66.0 1.84 4.86 15.97 0.90 1.28 9 0.0827 1952 7.8 17.0 24.0 30.4 38.0 42.9 50.7 54.4 57.8 62.3 1.93 5.29 17.99 0.89 1.31 10 0.0915 2164 8.5 13.4 23.6 30.1 38.6 43.6 49.1 51.7 55.7 60.0 1.83 4.65 14.36 0.90 1.28 11 0.1004 2229 11.0 19.1 30.1 35.6 43.7 49.4 53.1 57.9 62.0 67.2 2.01 5.53 18.02 0.88 1.34 12 0.1093 2226 6.6 15.2 21.7 28.2 37.6 40.6 48.0 53.6 59.7 63.3 1.91 5.44 20.10 0.90 1.30 13 0.1182 2530 10.9 20.4 27.7 35.7 42.4 50.3 53.9 57.9 60.9 66.1 2.03 5.60 18.01 0.88 1.35 14 0.1271 2425 10.9 18.0 27.1 35.8 42.5 48.8 54.7 59.2 64.7 67.5 2.06 6.11 22.05 0.88 1.35 15 0.1359 2618 10.3 19.3 27.3 36.4 42.0 47.4 49.5 54.2 59.8 63.6 2.02 5.72 19.82 0.88 1.34 16 0.1448 2601 10.7 20.3 26.7 32.5 39.3 43.8 48.1 51.1 56.2 61.6 2.24 9.10 54.89 0.88 1.38 17 0.1537 2822 12.4 17.3 23.3 31.1 39.9 46.5 51.3 57.3 61.3 64.3 1.86 4.60 13.15 0.89 1.30 18 0.1626 2863 7.5 15.6 25.3 32.9 39.7 45.8 51.7 57.8 61.8 64.9 2.01 5.95 22.15 0.89 1.33 19 0.1715 2891 8.2 17.9 27.4 34.7 39.8 45.0 51.2 55.9 59.5 63.3 1.89 4.83 14.70 0.89 1.31 20 0.1803 3132 8.7 15.2 24.0 31.0 38.2 44.2 49.1 54.1 60.2 63.4 1.93 5.41 18.76 0.89 1.31 21 0.1892 2919 6.4 16.2 23.6 32.9 37.4 45.9 51.4 55.2 59.4 62.2 1.96 5.74 21.72 0.90 1.31 22 0.1981 3259 8.7 18.6 25.1 32.8 37.4 43.6 50.0 54.7 57.5 62.0 2.03 6.53 29.64 0.89 1.33 23 0.2070 3233 9.8 16.5 26.1 33.0 38.4 43.7 48.7 55.3 61.4 66.1 2.11 7.35 36.70 0.89 1.35 24 0.2159 3258 6.6 16.5 24.5 33.2 38.2 43.3 47.5 54.3 57.6 62.7 1.87 5.03 16.97 0.90 1.29 25 0.2247 3390 7.2 14.2 22.3 29.9 36.1 42.5 48.3 54.8 59.6 63.3 1.91 5.43 19.72 0.90 1.30 26 0.2336 3403 9.2 17.7 27.0 33.4 38.4 44.3 49.3 54.2 56.2 60.6 1.87 4.71 14.07 0.89 1.30 27 0.2425 3496 9.1 18.0 27.1 34.6 42.2 49.1 54.1 59.2 63.3 67.2 2.22 7.84 35.78 0.88 1.38 28 0.2514 3547 7.1 14.0 22.7 31.9 37.7 43.7 48.4 53.0 58.4 62.9 1.94 6.39 34.93 0.90 1.30 29 0.2603 3624 6.8 17.5 24.8 32.9 39.8 46.1 52.0 57.0 62.1 65.1 2.03 6.16 23.63 0.89 1.34 30 0.2691 3554 9.0 17.7 28.3 34.9 40.5 48.1 53.3 55.8 59.5 64.3 2.15 7.09 29.80 0.88 1.37 31 0.2780 3868 9.6 17.4 25.3 32.6 38.4 43.4 49.3 56.2 60.7 65.4 1.94 5.37 18.48 0.89 1.31 32 0.2869 3739 10.1 17.7 26.3 33.1 39.7 46.2 50.2 54.2 57.7 61.6 1.98 5.59 19.62 0.88 1.33 33 0.2958 3750 7.8 17.2 26.7 33.4 39.3 45.5 49.7 53.6 58.2 62.6 1.95 5.89 25.95 0.89 1.31 34 0.3047 3901 9.4 16.9 25.6 32.5 39.1 45.7 50.9 55.0 57.9 61.0 1.93 5.32 18.09 0.89 1.31 35 0.3135 4004 8.1 15.7 26.0 33.3 39.6 45.9 51.8 57.8 62.5 67.6 2.31 9.14 48.20 0.88 1.39 36 0.3224 3852 7.5 13.9 20.1 28.3 35.0 41.5 47.7 51.8 57.1 62.5 1.92 5.52 20.70 0.90 1.30 37 0.3313 4003 6.3 15.4 23.3 31.9 38.2 45.5 51.3 57.3 60.9 64.3 1.96 5.84 23.57 0.89 1.32 38 0.3402 4167 7.2 17.2 24.1 30.1 40.1 45.7 51.1 56.0 59.5 63.7 2.01 6.08 23.37 0.89 1.33 39 0.3491 4031 6.6 17.0 25.3 31.2 37.1 44.2 50.3 55.4 61.7 65.9 2.00 6.36 28.14 0.89 1.32 40 0.3579 4066 8.0 16.3 23.1 31.4 39.8 44.5 50.2 54.6 58.9 63.4 1.91 5.13 17.07 0.89 1.30 41 0.3668 4233 8.3 15.7 23.0 29.7 38.5 45.4 50.4 54.7 59.2 62.5 1.91 5.16 17.33 0.89 1.30 42 0.3757 4325 8.6 17.0 25.6 33.4 39.1 45.3 50.7 55.3 59.6 63.8 1.99 5.85 22.69 0.89 1.33 43 0.3846 4252 9.9 20.2 27.4 33.6 39.0 44.4 49.8 53.3 57.4 61.2 1.93 5.35 18.93 0.89 1.32 44 0.3935 4346 8.6 16.4 22.8 28.0 33.9 40.9 46.8 52.6 58.1 62.2 1.88 5.46 21.86 0.90 1.29 45 0.4023 4346 9.4 17.3 26.4 33.2 40.1 44.2 49.3 54.3 58.4 62.1 1.93 5.43 19.35 0.89 1.31 46 0.4112 4454 7.0 15.2 23.6 29.8 35.8 40.5 45.2 49.1 55.3 60.4 1.83 4.72 15.25 0.90 1.28 47 0.4201 4391 9.3 17.2 25.8 32.5 37.7 44.1 47.9 52.2 57.3 61.4 1.91 5.15 17.36 0.89 1.31 48 0.4290 4371 8.8 16.5 22.3 29.0 35.7 42.3 48.6 53.3 58.0 62.7 1.88 5.25 18.90 0.90 1.29 49 0.4379 4678 7.3 16.6 24.5 30.7 38.2 44.3 51.1 55.9 59.9 63.4 2.00 5.94 22.51 0.89 1.33 50 0.4468 4491 8.1 17.5 25.2 32.4 39.1 44.9 49.7 54.0 58.7 63.4 1.95 5.73 22.65 0.89 1.31 51 0.4556 4445 8.4 17.0 25.1 32.6 39.3 44.6 49.5 55.1 60.6 64.0 1.89 5.03 16.68 0.89 1.30 52 0.4645 4534 9.7 18.9 27.3 33.5 39.7 45.1 48.9 53.6 58.4 61.9 2.03 6.39 28.15 0.88 1.34 53 0.4734 4605 7.6 17.2 25.8 31.9 37.9 44.9 50.6 55.0 59.7 63.2 1.88 5.08 17.46 0.89 1.30 54 0.4823 4591 8.0 16.1 23.9 31.3 37.1 42.4 47.6 52.3 56.4 59.9 1.84 4.71 15.15 0.89 1.29 55 0.4912 3650 8.4 15.5 24.1 31.9 39.4 45.1 51.3 55.7 59.8 63.8 2.00 6.12 25.17 0.89 1.32 56 0.5000 2769 8.3 17.8 26.1 33.6 39.3 45.1 49.2 53.2 57.5 61.2 2.00 5.91 22.23 0.89 1.33 57 0.5089 2453 8.2 16.8 26.0 34.3 40.9 47.7 53.7 59.8 63.6 66.8 2.08 6.65 28.62 0.88 1.35 58 0.5178 1906 7.9 14.4 20.9 28.8 35.0 43.0 48.3 53.0 57.6 63.9 1.94 6.20 30.32 0.90 1.30 59 0.5267 1558 9.8 17.7 26.3 32.0 39.2 44.2 50.5 55.4 59.6 62.4 1.89 4.84 14.82 0.89 1.31 60 0.5356 938 7.9 16.1 24.5 34.0 40.6 45.6 51.8 55.7 59.5 62.5 1.99 5.92 23.29 0.89 1.33 $$ For inline graphs use a Java browser
Totals of Observed Distributions (averages) : 188597 8.5 16.9 25.0 32.1 38.7 44.7 49.9 54.7 59.2 63.2 1.97 5.77 22.44 0.08 0.00
<h3>Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z) ----------------------------- THEORETICAL Distribution Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3) 24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2) Range Nref N(Z) Moment2 Moment3 Moment4 ----- ---- ---- ------- ------- ------- $TABLE: Centric Moments of E for k = 1,3,4,6,8: $GRAPHS : 4th Moment of E (Expected = 3, Perfect Twin = 2):0|0.536x0|5:2,14: : 1st & 3rd Moments of E (Expected = 0.798, 1.596, Perfect Twin = 0.886, 1.329):0|0.536x0|4:2,17,18: : 6th & 8th Moments of E (Expected = 15, 105, Perfect Twin = 6, 24):0|0.536x0|120:2,15,16: $$ Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$ $$ 1 0.0116 244 27.9 31.6 41.4 45.9 47.1 50.4 55.3 60.2 63.5 64.8 2.11 5.67 17.29 0.83 1.39 2 0.0205 285 30.5 50.2 50.9 60.7 62.1 65.6 72.6 73.7 77.2 78.9 3.47 18.19 109.26 0.77 1.71 3 0.0294 254 19.3 28.7 34.6 37.0 47.6 48.8 55.1 65.7 73.6 77.2 2.43 8.58 34.85 0.84 1.46 4 0.0383 254 28.7 35.4 40.9 44.9 48.4 57.1 60.6 61.8 66.5 71.7 2.86 11.29 50.84 0.79 1.59 5 0.0471 230 23.5 36.1 49.1 51.3 52.2 53.9 60.0 65.7 68.3 70.0 3.28 17.06 106.84 0.79 1.66 6 0.0560 284 32.7 43.3 45.1 52.8 60.2 68.3 74.3 83.8 84.9 84.9 3.39 17.68 105.69 0.78 1.69 7 0.0649 271 20.7 29.5 35.1 40.6 42.1 43.2 44.3 45.8 50.9 52.8 2.06 5.49 17.02 0.84 1.37 8 0.0738 233 35.6 48.1 54.5 60.9 60.9 60.9 63.9 63.9 69.1 72.5 4.61 36.14 341.59 0.72 1.94 9 0.0827 276 33.7 45.7 56.9 60.9 68.1 71.7 71.7 71.7 71.7 71.7 3.21 13.13 58.31 0.75 1.70 10 0.0915 264 21.2 33.3 40.2 47.0 59.1 65.2 68.2 71.2 72.3 75.8 3.36 18.14 119.34 0.80 1.67 11 0.1004 244 13.9 26.6 34.8 45.1 45.5 48.8 50.8 53.3 56.1 57.4 2.72 10.47 45.99 0.81 1.54 12 0.1093 277 24.9 37.2 40.4 48.0 53.1 62.5 69.3 70.4 70.8 73.3 2.97 13.90 83.16 0.80 1.59 13 0.1182 242 23.6 35.5 45.0 52.9 54.1 55.4 59.5 61.2 66.9 70.2 3.04 12.17 54.17 0.77 1.65 14 0.1271 257 20.2 23.7 29.2 31.9 40.1 42.8 45.5 46.7 51.4 52.1 2.21 6.76 24.51 0.84 1.41 15 0.1359 268 23.9 35.8 54.9 59.0 66.8 68.7 70.1 73.5 75.7 78.7 4.28 29.92 247.12 0.76 1.87 16 0.1448 229 31.0 39.7 53.7 56.8 59.4 61.6 62.0 62.4 68.1 72.1 2.80 11.00 51.39 0.79 1.57 17 0.1537 301 29.9 35.5 39.9 48.8 54.5 56.5 56.5 59.5 62.1 64.8 2.77 13.36 96.50 0.80 1.54 18 0.1626 219 32.0 39.3 45.7 53.4 55.3 55.3 57.1 63.5 63.5 63.5 2.76 9.33 34.00 0.77 1.59 19 0.1715 294 20.7 33.3 40.5 43.5 55.8 58.5 61.2 63.6 64.6 66.3 2.67 10.24 48.86 0.82 1.53 20 0.1803 243 35.8 46.9 50.2 54.3 55.6 55.6 58.4 69.5 72.0 77.0 3.16 15.98 100.25 0.79 1.64 21 0.1892 251 29.1 38.6 44.2 45.4 51.0 56.2 57.4 59.4 60.6 63.3 2.53 8.31 30.92 0.80 1.51 22 0.1981 280 25.0 36.1 41.1 46.4 49.6 54.3 57.1 57.1 57.5 60.0 2.24 7.49 34.75 0.84 1.42 23 0.2070 230 17.4 32.2 37.8 37.8 46.5 53.9 58.3 62.2 69.1 69.6 3.46 21.34 161.83 0.81 1.67 24 0.2159 266 22.2 32.7 36.1 41.0 48.9 54.1 57.5 60.9 66.2 66.9 3.37 22.80 213.72 0.81 1.64 25 0.2247 263 21.7 37.3 43.7 47.1 52.5 54.4 61.6 66.2 71.5 72.2 2.37 7.30 25.19 0.83 1.46 26 0.2336 224 22.3 32.6 47.8 54.0 54.5 55.8 56.7 60.7 68.8 72.8 3.05 14.12 77.78 0.80 1.61 27 0.2425 268 19.8 27.2 38.8 43.3 53.0 56.0 57.1 61.2 61.9 63.8 2.53 8.71 34.52 0.82 1.50 28 0.2514 270 24.4 36.7 49.3 54.8 60.0 61.5 61.5 61.5 63.7 66.7 3.25 16.39 101.33 0.78 1.67 29 0.2603 242 21.1 31.8 32.6 36.0 39.7 41.7 50.8 57.9 68.2 72.7 2.29 8.15 36.37 0.86 1.41 30 0.2691 250 14.4 26.4 29.2 36.4 42.0 46.0 52.4 56.4 59.6 62.8 2.47 8.60 34.58 0.84 1.47 31 0.2780 280 23.2 32.5 38.2 49.3 53.6 60.4 63.6 66.4 69.3 71.4 2.90 12.31 60.47 0.81 1.58 32 0.2869 237 36.3 51.9 56.1 61.2 62.0 68.4 71.7 74.3 74.7 76.4 3.36 16.01 90.30 0.76 1.71 33 0.2958 242 11.6 17.8 25.6 35.5 39.7 48.8 50.8 54.1 56.6 57.9 2.02 5.49 17.41 0.87 1.35 34 0.3047 257 20.2 23.3 33.5 40.1 47.9 50.2 50.2 53.3 54.1 54.9 2.70 11.65 62.93 0.83 1.52 35 0.3135 262 36.6 46.2 49.6 56.5 64.5 67.9 71.0 74.0 75.6 75.6 3.91 24.51 188.76 0.74 1.81 36 0.3224 239 27.2 46.0 51.0 61.5 67.4 75.3 77.4 80.3 82.8 84.5 3.16 17.12 115.89 0.82 1.61 37 0.3313 294 29.9 40.1 47.6 57.8 62.2 66.3 68.7 71.4 71.4 71.4 3.07 14.98 97.59 0.78 1.62 38 0.3402 221 13.1 19.0 24.9 31.7 38.0 39.8 41.6 51.1 53.4 59.3 2.20 7.23 28.88 0.86 1.39 39 0.3491 255 25.1 33.7 39.2 42.0 54.1 56.9 58.4 63.1 66.7 67.8 3.11 16.74 113.41 0.80 1.61 40 0.3579 236 26.3 33.9 41.5 44.9 44.9 46.6 48.7 54.7 60.2 60.6 2.21 6.04 18.23 0.82 1.43 41 0.3668 291 35.1 42.3 49.5 53.3 59.5 63.9 67.0 73.2 76.6 78.0 3.01 13.89 79.50 0.79 1.61 42 0.3757 243 18.5 31.7 39.5 52.3 59.7 63.8 67.1 67.5 70.0 70.0 2.36 7.56 27.98 0.84 1.45 43 0.3846 255 19.6 31.8 39.6 46.3 53.7 60.4 67.8 69.0 71.8 73.3 2.94 12.85 64.96 0.81 1.59 44 0.3935 267 16.9 23.2 33.3 40.1 45.7 49.4 51.3 53.6 55.1 57.3 2.43 7.87 28.36 0.83 1.47 45 0.4023 287 17.4 30.0 41.5 46.7 49.8 54.7 56.8 57.1 57.5 57.5 2.54 8.84 35.75 0.82 1.50 46 0.4112 266 20.3 30.5 38.3 44.0 55.3 61.7 65.0 65.4 66.5 68.0 2.06 5.38 15.78 0.85 1.37 47 0.4201 236 30.1 39.0 41.5 47.9 50.8 55.9 57.6 61.9 64.0 67.4 3.54 21.25 158.02 0.78 1.71 48 0.4290 286 25.5 38.8 47.6 50.3 56.6 61.2 63.6 64.0 66.4 69.6 3.75 22.74 163.49 0.77 1.77 49 0.4379 314 20.1 29.6 39.5 47.8 49.4 51.0 55.4 61.1 63.1 66.2 2.33 7.22 25.15 0.83 1.45 50 0.4468 228 18.4 25.0 31.6 39.0 43.9 50.4 55.3 61.4 62.3 64.5 3.27 16.19 93.10 0.79 1.67 51 0.4556 243 17.7 32.9 44.0 47.7 48.6 52.7 54.3 56.0 60.1 63.4 2.45 8.44 34.80 0.83 1.47 52 0.4645 286 12.6 20.6 28.0 37.8 44.1 45.8 50.7 55.9 64.7 72.0 2.53 10.56 54.84 0.86 1.46 53 0.4734 293 18.4 29.0 35.2 42.7 48.8 54.3 58.0 60.4 65.5 67.6 2.66 11.40 63.72 0.83 1.51 54 0.4823 246 22.4 39.8 47.2 51.2 56.9 67.5 71.5 74.4 74.4 77.2 2.97 13.77 75.85 0.82 1.59 55 0.4912 177 25.4 35.6 42.4 46.9 50.8 54.2 58.8 60.5 65.0 70.6 2.74 10.15 41.84 0.80 1.56 56 0.5000 200 25.0 40.0 46.0 53.0 61.0 66.5 67.0 70.5 76.5 77.5 2.56 10.37 56.33 0.83 1.49 57 0.5089 150 24.0 35.3 43.3 48.0 52.7 56.7 58.0 61.3 64.0 66.0 3.25 15.97 95.08 0.78 1.67 58 0.5178 98 15.3 29.6 34.7 38.8 40.8 41.8 50.0 54.1 55.1 60.2 2.28 6.69 22.26 0.83 1.44 59 0.5267 61 27.9 34.4 36.1 37.7 39.3 49.2 52.5 57.4 59.0 60.7 2.04 6.11 25.05 0.85 1.36 60 0.5356 44 22.7 31.8 36.4 47.7 59.1 61.4 65.9 75.0 81.8 84.1 2.80 11.99 59.14 0.82 1.54 $$ For inline graphs use a Java browser
Totals of Observed Distributions (averages) : 14707 23.9 34.4 41.6 47.5 52.7 56.7 60.0 63.3 66.4 68.6 2.86 12.97 76.61 1.58 0.00
<h3>Cumulative Intensity Distribution $TABLE: Cumulative intensity distribution: $GRAPHS :Cumulative intensity distribution (Acentric and centric) :N:1,2,3,4,5,6: $$ Z Acent_theor Acent_twin Acent_obser Centric_theor Centric_obser $$ $$ 0.0 0.0 0.0 0.0 0.0 0.0 0.1 9.5 1.8 8.5 24.8 23.9 0.2 18.1 6.2 16.9 34.5 34.4 0.3 25.9 12.2 25.0 41.6 41.6 0.4 33.0 19.1 32.1 47.3 47.5 0.5 39.3 26.4 38.7 52.1 52.7 0.6 45.1 33.7 44.7 56.1 56.7 0.7 50.3 40.8 49.9 59.7 60.0 0.8 55.1 47.5 54.7 62.9 63.3 0.9 59.3 53.7 59.2 65.7 66.4 1.0 63.2 59.4 63.2 68.3 68.6 $$ For inline graphs use a Java browser
<h3>Mean Amplitude vs. Resolution $TABLE: Amplitude analysis against resolution: $GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12: $$ Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$ $$ 1 0.0116 9.28 678 87884.79 2284.76 38.47 37.22 413.03 5.43 76.09 74.37 2 0.0205 6.98 979 53355.04 1394.26 38.27 36.06 310.52 4.16 74.71 72.06 3 0.0294 5.83 1185 45374.38 1188.81 38.17 35.89 297.95 4.01 74.37 71.72 4 0.0383 5.11 1430 43536.27 1143.44 38.07 35.85 291.96 3.97 73.55 71.63 5 0.0471 4.61 1583 72561.30 1897.85 38.23 36.05 368.95 4.94 74.70 72.03 6 0.0560 4.22 1917 94597.91 2472.32 38.26 36.56 423.83 5.64 75.17 73.05 7 0.0649 3.93 1916 96328.95 2518.39 38.25 36.21 426.30 5.69 74.90 72.36 8 0.0738 3.68 2111 82144.06 2152.96 38.15 36.22 399.95 5.37 74.42 72.38 9 0.0827 3.48 2228 86266.15 2261.66 38.14 35.94 406.99 5.48 74.23 71.82 10 0.0915 3.31 2428 76108.32 2000.14 38.05 36.29 388.84 5.23 74.33 72.51 11 0.1004 3.16 2473 61724.51 1632.29 37.81 35.17 342.86 4.71 72.75 70.27 12 0.1093 3.02 2503 50275.30 1337.26 37.60 34.71 315.06 4.42 71.25 69.35 13 0.1182 2.91 2772 43236.51 1157.25 37.36 33.71 285.12 4.05 70.35 67.35 14 0.1271 2.81 2682 31384.24 853.14 36.79 32.79 246.02 3.63 67.74 65.52 15 0.1359 2.71 2886 32317.55 877.74 36.82 32.70 247.79 3.64 68.12 65.33 16 0.1448 2.63 2830 28969.61 792.00 36.58 32.10 235.02 3.54 66.31 64.13 17 0.1537 2.55 3123 23585.00 655.11 36.00 31.35 214.58 3.35 64.07 62.64 18 0.1626 2.48 3082 24691.38 683.68 36.12 31.90 219.11 3.36 65.12 63.74 19 0.1715 2.41 3185 22720.63 636.12 35.72 31.12 210.73 3.29 64.09 62.18 20 0.1803 2.35 3375 20074.68 569.64 35.24 30.67 199.00 3.20 62.26 61.26 21 0.1892 2.30 3170 22971.32 644.59 35.64 31.41 212.89 3.29 64.64 62.75 22 0.1981 2.25 3539 20189.28 577.83 34.94 30.10 199.07 3.25 61.34 60.14 23 0.2070 2.20 3463 19205.48 554.45 34.64 29.74 193.22 3.21 60.11 59.41 24 0.2159 2.15 3524 17775.56 519.57 34.21 29.59 188.34 3.14 59.91 59.11 25 0.2247 2.11 3653 17619.97 516.28 34.13 29.67 188.23 3.12 60.38 59.28 26 0.2336 2.07 3627 17657.71 518.54 34.05 28.97 186.39 3.19 58.48 57.88 27 0.2425 2.03 3764 14205.91 434.45 32.70 27.26 165.18 3.06 54.03 54.46 28 0.2514 1.99 3817 13512.24 417.11 32.39 27.46 163.87 3.01 54.52 54.87 29 0.2603 1.96 3866 11377.21 365.60 31.12 26.03 149.89 2.93 51.08 52.01 30 0.2691 1.93 3804 11731.52 375.22 31.27 25.81 150.55 3.00 50.24 51.56 31 0.2780 1.90 4148 9773.06 326.88 29.90 24.77 138.74 2.95 47.06 49.49 32 0.2869 1.87 3976 9472.25 320.18 29.58 24.04 135.26 3.00 45.05 48.01 33 0.2958 1.84 3992 7661.11 274.03 27.96 23.24 123.62 2.85 43.43 46.41 34 0.3047 1.81 4158 7390.74 268.15 27.56 22.68 120.63 2.89 41.72 45.30 35 0.3135 1.79 4266 6449.74 247.60 26.05 21.11 111.15 2.93 37.94 42.16 36 0.3224 1.76 4091 6554.96 249.32 26.29 21.96 114.59 2.87 39.99 43.85 37 0.3313 1.74 4297 5578.63 228.85 24.38 20.16 105.03 2.93 35.81 40.26 38 0.3402 1.71 4388 5796.73 235.26 24.64 20.34 107.10 2.93 36.53 40.62 39 0.3491 1.69 4286 5091.71 220.63 23.08 19.18 100.48 2.99 33.58 38.29 40 0.3579 1.67 4302 5118.37 222.28 23.03 19.17 100.86 3.04 33.15 38.27 41 0.3668 1.65 4524 4576.23 212.85 21.50 17.92 95.12 3.15 30.17 35.79 42 0.3757 1.63 4568 4937.68 222.37 22.21 18.30 98.44 3.13 31.41 36.55 43 0.3846 1.61 4507 4641.05 216.36 21.45 17.78 95.30 3.23 29.50 35.50 44 0.3935 1.59 4613 4304.23 209.00 20.59 17.52 93.01 3.17 29.38 34.98 45 0.4023 1.58 4633 3793.22 199.97 18.97 15.98 86.39 3.34 25.88 31.90 46 0.4112 1.56 4720 3664.16 197.40 18.56 16.01 86.18 3.26 26.40 31.95 47 0.4201 1.54 4627 3590.69 197.63 18.17 15.37 84.08 3.41 24.63 30.69 48 0.4290 1.53 4657 3284.58 192.73 17.04 14.63 80.79 3.46 23.36 29.21 49 0.4379 1.51 4992 3308.50 195.06 16.96 14.47 80.83 3.48 23.20 28.87 50 0.4468 1.50 4719 3113.25 192.13 16.20 13.86 78.30 3.56 22.00 27.67 51 0.4556 1.48 4688 2912.90 189.54 15.37 13.36 76.07 3.65 20.84 26.65 52 0.4645 1.47 4820 2933.11 191.46 15.32 13.19 75.76 3.72 20.34 26.32 53 0.4734 1.45 4898 2428.74 182.39 13.32 11.82 69.55 3.86 18.02 23.56 54 0.4823 1.44 4837 2819.63 192.19 14.67 12.86 74.97 3.77 19.87 25.65 55 0.4912 1.43 3827 2366.54 180.93 13.08 11.47 68.42 3.87 17.69 22.92 56 0.5000 1.41 2969 2174.39 174.79 12.44 10.90 65.10 4.01 16.25 21.73 57 0.5089 1.40 2603 1865.97 171.85 10.86 9.57 60.15 4.20 14.32 19.08 58 0.5178 1.39 2004 2032.77 175.40 11.59 10.35 63.96 3.98 16.06 20.65 59 0.5267 1.38 1619 1963.38 176.81 11.10 9.96 62.34 4.20 14.86 19.90 60 0.5356 1.37 982 1853.98 177.78 10.43 9.32 60.45 4.31 14.02 18.61 $$ For inline graphs use a Java browser TOTALS 203304 16497.57 505.66 32.63 22.72 153.17 3.49 43.87 45.38 Minimum F = 3.461 with SD = 2.391 Maximum F = 1581.604 with SD = 20.598 <h3>Anisotropic Analysis: FALLOFF ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE. -------------------------------------------------------------------------- Direction 1 is perpendicular to b* and Direction 3 Direction 2 is along b* Direction 3 is perpendicular to a* and b* $TABLE: Anisotropy analysis (FALLOFF). convert xds to mtz (P43212) : $GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13: $$ 1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov) $$ $$ 0.00893 242.54 242.54 317.02 352.77 66.60 66.60 64.99 69.02 584 584 2096 7184 0.01785 369.16 369.16 202.80 344.62 70.59 70.59 65.40 70.71 1224 1224 1952 13936 0.02678 290.42 290.42 276.70 284.41 70.50 70.50 68.51 70.24 1448 1448 3744 17712 0.03570 272.12 272.12 225.03 279.32 71.36 71.36 67.31 71.14 1992 1992 5056 22544 0.04463 324.11 324.11 342.10 354.10 72.23 72.23 64.66 70.53 2048 2048 5264 25616 0.05356 350.86 350.86 352.28 380.04 69.53 69.53 69.66 70.95 2288 2288 5888 27600 0.06248 447.06 447.06 403.32 437.98 71.60 71.60 70.62 72.64 2728 2728 7200 31376 0.07141 379.99 379.99 383.14 402.36 70.30 70.30 70.54 70.68 2768 2768 5344 33648 0.08033 351.19 351.19 375.97 400.36 70.56 70.56 68.00 70.55 3032 3032 9056 36672 0.08926 355.06 355.06 397.16 371.62 71.79 71.79 69.79 71.47 3264 3264 5008 35408 0.09818 412.51 412.51 423.46 372.41 72.49 72.49 71.79 70.79 3488 3488 11520 41120 0.10711 308.69 308.69 375.84 320.38 70.51 70.51 70.18 69.43 3200 3200 6144 40640 0.11604 268.58 268.58 289.83 278.07 65.60 65.60 65.77 66.09 3888 3888 10720 43728 0.12496 259.00 259.00 285.43 268.24 64.99 64.99 64.95 65.64 3840 3840 7520 42560 0.13389 239.74 239.74 249.78 241.32 67.49 67.49 62.69 64.85 3960 3960 11152 47232 0.14281 194.89 194.89 230.47 232.75 61.88 61.88 62.92 63.55 3776 3776 9200 44880 0.15174 208.29 208.29 219.86 218.91 63.63 63.63 59.46 61.52 3920 3920 9600 47648 0.16067 201.57 201.57 221.82 212.74 64.13 64.13 62.76 62.31 4520 4520 10912 50336 0.16959 217.03 217.03 190.61 215.76 64.47 64.47 57.16 62.30 4568 4568 10624 51024 0.17852 188.36 188.36 182.96 191.87 60.95 60.95 56.51 59.93 4544 4544 11072 52720 0.18744 211.90 211.90 251.11 214.76 63.62 63.62 65.93 62.67 4392 4392 11088 52464 0.19637 195.77 195.77 215.51 201.13 60.13 60.13 58.85 59.33 4888 4888 12976 55568 0.20529 173.84 173.84 217.00 192.31 57.65 57.65 62.52 59.10 5128 5128 10768 57024 0.21422 179.29 179.29 212.84 186.63 58.33 58.33 58.03 58.26 4632 4632 11440 54672 0.22315 180.61 180.61 200.42 185.98 59.48 59.48 57.53 58.55 4976 4976 14688 59440 0.23207 182.40 182.40 226.75 190.52 59.45 59.45 61.64 58.55 5104 5104 11264 60048 0.24100 150.29 150.29 177.95 163.05 51.83 51.83 51.70 53.41 5360 5360 11584 58448 0.24992 165.17 165.17 183.71 166.64 54.30 54.30 56.35 54.89 5344 5344 16256 62896 0.25885 148.08 148.08 165.04 148.71 53.25 53.25 54.59 51.61 5176 5176 10688 58912 0.26778 143.91 143.91 161.37 150.30 53.37 53.37 50.42 51.29 5496 5496 11872 63648 0.27670 129.62 129.62 142.63 138.97 47.90 47.90 47.94 49.31 5976 5976 16000 66240 0.28563 117.42 117.42 148.30 133.43 43.93 43.93 48.71 46.98 5344 5344 13744 63792 0.29455 125.61 125.61 119.00 124.97 47.09 47.09 41.57 46.60 5968 5968 10400 63360 0.30348 112.69 112.69 136.52 122.25 44.20 44.20 47.29 45.47 5160 5160 16032 68128 0.31241 103.59 103.59 117.03 109.17 41.56 41.56 40.34 41.31 6384 6384 14560 66480 0.32133 112.28 112.28 133.25 114.77 44.30 44.30 46.18 43.73 5992 5992 14464 65760 0.33026 98.49 98.49 104.40 105.29 38.49 38.49 36.60 40.19 5904 5904 12800 68960 0.33918 94.57 94.57 107.12 105.37 37.25 37.25 38.24 39.96 6432 6432 16320 71056 0.34811 93.70 93.70 114.05 101.06 37.40 37.40 40.11 38.16 6184 6184 14272 70384 0.35703 86.05 86.05 103.07 100.81 34.37 34.37 36.20 38.09 5832 5832 14688 66432 0.36596 92.59 92.59 90.39 93.16 35.65 35.65 33.14 35.14 7040 7040 15200 75216 0.37489 91.04 91.04 104.93 99.32 34.82 34.82 37.41 36.77 6368 6368 16048 71936 0.38381 88.14 88.14 93.62 93.66 33.47 33.47 32.46 34.82 6592 6592 14448 72448 0.39274 82.20 82.20 102.85 94.63 31.84 31.84 36.23 35.40 7056 7056 16720 74704 0.40166 83.76 83.76 90.90 85.22 32.29 32.29 31.19 31.26 6336 6336 15296 74096 0.41059 83.50 83.50 91.51 86.09 31.44 31.44 32.43 32.03 7200 7200 15408 76496 0.41952 73.68 73.68 91.90 84.14 26.63 26.63 31.75 30.52 6536 6536 15424 74048 0.42844 71.95 71.95 87.59 79.21 25.90 25.90 29.98 28.56 6760 6760 17184 75904 0.43737 76.59 76.59 84.69 81.04 27.77 27.77 27.74 28.90 7544 7544 17184 79120 0.44629 71.23 71.23 94.88 78.50 25.22 25.22 32.72 27.69 6584 6584 14560 76032 0.45522 80.85 80.85 82.67 76.06 29.13 29.13 27.24 26.57 7744 7744 14784 75536 0.46415 68.86 68.86 77.35 75.29 23.32 23.32 25.78 26.07 7136 7136 16752 77744 0.47307 66.66 66.66 70.42 70.34 22.15 22.15 22.54 23.91 7112 7112 18656 79184 0.48200 70.06 70.06 87.21 74.05 23.10 23.10 29.74 25.26 6984 6984 16192 77072 0.49092 61.21 61.21 72.52 68.02 18.64 18.64 23.52 22.73 5048 5048 11648 61952 0.49985 59.17 59.17 65.99 63.50 18.06 18.06 21.86 21.05 3368 3368 8832 47776 0.50877 60.60 60.60 60.73 60.39 18.67 18.67 19.16 19.22 2016 2016 10032 42112 0.51770 51.06 51.06 76.83 63.93 14.47 14.47 26.22 20.69 1488 1488 6944 32320 0.52663 60.12 60.12 70.62 61.74 18.26 18.26 23.56 19.65 768 768 5680 26144 0.53555 59.27 59.27 67.61 59.87 17.46 17.46 21.64 18.37 464 464 2864 15728 $$ For inline graphs use a Java browser Average F (d1 d2 d3) + overall average: 148.06 148.06 162.04 154.12 number A-AX reflections less than 30.0 degrees from dir1 280896 number B-AX reflections less than 30.0 degrees from dir2 280896 number C-AX reflections less than 30.0 degrees from dir3 684832 number overall reflections 3252864
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: CAD version 6.3 : 20/04/10## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:06 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Data line--- LABIN FILE 1 ALL Data line--- LABIN FILE 2 E1=F E2=SIGF Data line--- LABOUT FILE 2 E1=F E2=SIGF Data line--- CTYPIN FILE 2 E1=F E2=Q Data line--- END No CTYP lines input for file: 1 Indices output even if all data items flagged "missing" Warning, NOT all LABOUT data lines given OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: C:/Ccp4Temp\lizozim_3_1_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 203304 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI * Column Types : H H H J Q * Associated datasets : 0 0 0 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Reciprocal space symmetry: Space group: "P 43 21 2" Point group: "PG422" Laue group: "4/mmm" Reference asymmetric unit: "h>=k and k>=0 and l>=0" (change of basis may be applied) Spacegroup 96 "P 43 21 2" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -k,+h,+l 5 -h,-k,+l 7 +k,-h,+l ISYM 9 +h,-k,-l 11 +k,+h,-l 13 -h,+k,-l 15 -k,-h,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +k,-h,-l 6 +h,+k,-l 8 -k,+h,-l ISYM 10 -h,+k,+l 12 -k,-h,+l 14 +h,-k,+l 16 +k,+h,+l Chosen Asymmetric unit of reciprocal space: [4/mmm] hkl:h>=0, k>=0, l>=0 and h>=k ** "Missing" flag set in HKLIN1 to Nan: ** "Missing" entries LISTED as -999.000 Data line--- LABIN E1=I E2=SIGI After Processing File_Number: 1 Number of columns so far : 5 Accumulated Out_Put_MTZ_labels are: E11=I E21=SIGI MTZOUT_LABELS are H K L and - I SIGI OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: C:/Ccp4Temp\lizozim_3_3_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 18 * Number of Reflections = 203236 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H J Q F Q D Q G L G L K M K M Y * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96) Data line--- LABIN E1=F E2=SIGF Data line--- LABOUT E1=F E2=SIGF After Processing File_Number: 2 Number of columns so far : 7 Accumulated Out_Put_MTZ_labels are: E11=I E21=SIGI E12=F E22=SIGF MTZOUT_LABELS are H K L and - I SIGI F SIGF 3 sort keys, in columns 1 2 3 Data line--- LABIN E1=I E2=SIGI OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: C:/Ccp4Temp\lizozim_3_1_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 5 * Number of Reflections = 203304 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI * Column Types : H H H J Q * Associated datasets : 0 0 0 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96) Reading from HKLIN mtz file_Number = :1 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN1 contains a total of 5 Columns and a total of 203304 Reflections ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 4 EPSILON Zone 4 Reflections of type hh0 Multiplicity 2 EPSILON Zone 5 Reflections of type h -h0 Multiplicity 2 EPSILON Zone 6 Reflections of type hkl Multiplicity 1 ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type 0kl CENTRIC Zone 2 Reflections of type h0l CENTRIC Zone 3 Reflections of type hk0 CENTRIC Zone 4 Reflections of type hhl CENTRIC Zone 5 Reflections of type h -hl Systematic absent reflection rejected 0 0 2 Systematic absent reflection rejected 0 0 2 Systematic absent reflection rejected 0 0 3 Systematic absent reflection rejected 0 0 3 Systematic absent reflection rejected 0 0 5 Systematic absent reflection rejected 0 0 5 Systematic absent reflection rejected 0 0 6 Systematic absent reflection rejected 0 0 6 Systematic absent reflection rejected 0 0 7 Systematic absent reflection rejected 0 0 7 Systematic absent reflection rejected 0 0 9 Systematic absent reflection rejected 0 0 9 Systematic absent reflection rejected 0 0 10 Systematic absent reflection rejected 0 0 10 Systematic absent reflection rejected 0 0 11 Systematic absent reflection rejected 0 0 11 Systematic absent reflection rejected 0 0 13 Systematic absent reflection rejected 0 0 13 Systematic absent reflection rejected 0 0 14 Systematic absent reflection rejected 0 0 14 Systematic absent reflection rejected 0 0 15 Systematic absent reflection rejected 0 0 15 Systematic absent reflection rejected 0 0 17 Systematic absent reflection rejected 0 0 17 Systematic absent reflection rejected 0 0 18 Systematic absent reflection rejected 0 0 18 Systematic absent reflection rejected 0 0 19 Systematic absent reflection rejected 0 0 19 Systematic absent reflection rejected 0 0 21 Systematic absent reflection rejected 0 0 21 Systematic absent reflection rejected 0 0 22 Systematic absent reflection rejected 0 0 22 Systematic absent reflection rejected 0 0 23 Systematic absent reflection rejected 0 0 23 Systematic absent reflection rejected 0 0 25 Systematic absent reflection rejected 0 0 25 Systematic absent reflection rejected 0 0 26 Systematic absent reflection rejected 0 0 26 Systematic absent reflection rejected 5 0 0 Systematic absent reflection rejected 5 0 0 Systematic absent reflection rejected 7 0 0 Systematic absent reflection rejected 7 0 0 Systematic absent reflection rejected 9 0 0 Systematic absent reflection rejected 9 0 0 Systematic absent reflection rejected 11 0 0 Systematic absent reflection rejected 11 0 0 Systematic absent reflection rejected 13 0 0 Systematic absent reflection rejected 13 0 0 Systematic absent reflection rejected 21 0 0 Systematic absent reflection rejected 21 0 0 Systematic absent reflection rejected 23 0 0 Systematic absent reflection rejected 23 0 0 Systematic absent reflection rejected 25 0 0 Systematic absent reflection rejected 27 0 0 Systematic absent reflection rejected 29 0 0 Systematic absent reflection rejected 31 0 0 Systematic absent reflection rejected 33 0 0 Systematic absent reflection rejected 35 0 0 Systematic absent reflection rejected 35 0 0 Systematic absent reflection rejected 37 0 0 Systematic absent reflection rejected 39 0 0 Systematic absent reflection rejected 41 0 0 Systematic absent reflection rejected 43 0 0 Systematic absent reflection rejected 45 0 0 Systematic absent reflection rejected 47 0 0 Systematic absent reflection rejected 49 0 0 Systematic absent reflection rejected 51 0 0 Systematic absent reflection rejected 53 0 0 For file HKLIN1 Total Number of HKL read = 203304 Total Number of HKL systematic absent = 68 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 218139 Data line--- LABIN E1=F E2=SIGF OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: C:/Ccp4Temp\lizozim_3_3_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 18 * Number of Reflections = 203236 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF DANO SIGDANO F(+) SIGF(+) F(-) SIGF(-) I(+) SIGI(+) I(-) SIGI(-) ISYM * Column Types : H H H J Q F Q D Q G L G L K M K M Y * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 43 21 2' (number 96) Reading from HKLIN mtz file_Number = :2 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN2 contains a total of 18 Columns and a total of 203236 Reflections For file HKLIN2 Total Number of HKL read = 203236 Total Number of HKL systematic absent = 0 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 218139 Total number read for all files = 406540 Total passed to sort for all files = 436278 Total number systematic absent = 68 Total number rejected outside resol= 0 Number of columns per file: File_Number = 1 Number_Columns_Selected = 2 File_Number = 2 Number_Columns_Selected = 2 Data line--- LABOUT E11=I E21=SIGI E12=F E22=SIGF WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_5_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 7 * Number of Reflections = 24467 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF * Column Types : H H H J Q F Q * Associated datasets : 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Total number from Sorting Routine = 436278 Final Total of Unique records to HKLOUT = 24467 Final Total of Missing records to HKLOUT = 0
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: MTZDUMP version 1.1 : 04/11/11## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:09 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
List reflection: 0 Symmetry to be listed OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: C:/Ccp4Temp\lizozim_3_5_mtz.tmp Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 7 * Number of Reflections = 24467 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF * Column Types : H H H J Q F Q * Associated datasets : 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Number of Symmetry Operations = 8 * Number of Primitive Operations = 8 * Space Group = 96 'P 43 21 2' * Lattice Type = P * Point Group Name = PG422 * Symmetry Operations : Symmetry 1 X, Y, Z 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 2 -Y+1/2, X+1/2, Z+3/4 0.00 -1.00 0.00 0.50 1.00 0.00 0.00 0.50 0.00 0.00 1.00 0.75 0.00 0.00 0.00 1.00 Symmetry 3 -X, -Y, Z+1/2 -1.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 0.50 0.00 0.00 0.00 1.00 Symmetry 4 Y+1/2, -X+1/2, Z+1/4 0.00 1.00 0.00 0.50 -1.00 0.00 0.00 0.50 0.00 0.00 1.00 0.25 0.00 0.00 0.00 1.00 Symmetry 5 X+1/2, -Y+1/2, -Z+1/4 1.00 0.00 0.00 0.50 0.00 -1.00 0.00 0.50 0.00 0.00 -1.00 0.25 0.00 0.00 0.00 1.00 Symmetry 6 Y, X, -Z 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 1.00 Symmetry 7 -X+1/2, Y+1/2, -Z+3/4 -1.00 0.00 0.00 0.50 0.00 1.00 0.00 0.50 0.00 0.00 -1.00 0.75 0.00 0.00 0.00 1.00 Symmetry 8 -Y, -X, -Z+1/2 0.00 -1.00 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 -1.00 0.50 0.00 0.00 0.00 1.00 ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 4 EPSILON Zone 4 Reflections of type hh0 Multiplicity 2 EPSILON Zone 5 Reflections of type h -h0 Multiplicity 2 EPSILON Zone 6 Reflections of type hkl Multiplicity 1 ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type 0kl CENTRIC Zone 2 Reflections of type h0l CENTRIC Zone 3 Reflections of type hk0 CENTRIC Zone 4 Reflections of type hhl CENTRIC Zone 5 Reflections of type h -hl OVERALL FILE STATISTICS for resolution range 0.003 - 0.536 ======================= Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC 0 54 0 100.00 29.9 29.9 19.09 1.37 H H 2 NONE 0 40 0 100.00 12.6 12.6 19.09 1.37 H K 3 NONE 0 26 0 100.00 9.9 9.9 19.09 1.37 H L 4 NONE -338.2957920.0 0 100.00 15210.52 15211.84 19.09 1.37 J I 5 NONE 24.6 24830.0 0 100.00 478.32 478.32 19.09 1.37 Q SIGI 6 NONE 5.8 1581.6 0 100.00 144.32 144.32 19.09 1.37 F F 7 NONE 0.9 20.6 0 100.00 3.57 3.57 19.09 1.37 Q SIGF No. of reflections used in FILE STATISTICS 24467
MTZDUMP: NO REFLECTIONS LISTED Times: User: 0.0s System: 0.0s Elapsed: 0:01
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: UNIQUE version 6.3 : 16/03/07## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:10 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Data line--- CELL 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 Data line--- SYMMETRY 'P 43 21 2' Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Data line--- LABOUT F=FUNI SIGF=SIGFUNI Data line--- RESOLUTION 1.366 Comment line--- ## This script run with the command ########## Comment line--- # unique HKLOUT "C:/Ccp4Temp/lizozim_3_7_mtz.tmp" Comment line--- ################################################ Reciprocal space symmetry: Space group: "P 43 21 2" Point group: "PG422" Laue group: "4/mmm" Reference asymmetric unit: "h>=k and k>=0 and l>=0" (change of basis may be applied) Spacegroup 96 "P 43 21 2" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -k,+h,+l 5 -h,-k,+l 7 +k,-h,+l ISYM 9 +h,-k,-l 11 +k,+h,-l 13 -h,+k,-l 15 -k,-h,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +k,-h,-l 6 +h,+k,-l 8 -k,+h,-l ISYM 10 -h,+k,+l 12 -k,-h,+l 14 +h,-k,+l 16 +k,+h,+l Maximum and minimum Bragg spacings 1.366 10000.000 Angstroms Limits on H,K,L.. 0 to 57 0 to 57 0 to 26 WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_7_mtz.tmp * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 5 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI * Column Types : H H H F Q * Associated datasets : 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) 90828 reflections tested 25120 reflections within resolution limits written to output file
UNIQUE: Normal Termination Times: User: 0.0s System: 0.0s Elapsed: 0:00
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: FREERFLAG version 1.1 : 04/11/11## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:10 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Data line--- FREERFRAC 0.05 Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: C:/Ccp4Temp\lizozim_3_7_mtz.tmp * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 5 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI * Column Types : H H H F Q * Associated datasets : 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 4 EPSILON Zone 4 Reflections of type hh0 Multiplicity 2 EPSILON Zone 5 Reflections of type h -h0 Multiplicity 2 EPSILON Zone 6 Reflections of type hkl Multiplicity 1 ***** All Reflections binned into 20 segments *** labelled 0 through to 19 ***** WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_8_mtz.tmp * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Number of reflections: 25120 Number for flagged reflection for each bin: Reflection flag =: Number: 0 1281 0 1 1262 0 2 1254 0 3 1219 0 4 1285 0 5 1237 0 6 1283 0 7 1248 0 8 1279 0 9 1262 0 10 1317 0 11 1206 0 12 1251 0 13 1237 0 14 1192 0 15 1288 0 16 1253 0 17 1249 0 18 1271 0 19 1246 0
FREERFLAG: Normal termination Times: User: 0.0s System: 0.0s Elapsed: 0:00
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: CAD version 6.3 : 20/04/10## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:10 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Data line--- LABI FILE 2 E1=FreeR_flag Data line--- LABI FILE 1 ALLIN Data line--- END No CTYP lines input for file: 1 No CTYP lines input for file: 2 Indices output even if all data items flagged "missing" Warning, NOT all LABOUT data lines given Warning, NOT all LABOUT data lines given OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: C:/Ccp4Temp\lizozim_3_5_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 7 * Number of Reflections = 24467 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF * Column Types : H H H J Q F Q * Associated datasets : 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Reciprocal space symmetry: Space group: "P 43 21 2" Point group: "PG422" Laue group: "4/mmm" Reference asymmetric unit: "h>=k and k>=0 and l>=0" (change of basis may be applied) Spacegroup 96 "P 43 21 2" Original indices for reflection hkl with symmetry number ISYM Bijvoet positive ISYM ISYM ISYM ISYM ISYM 1 +h,+k,+l 3 -k,+h,+l 5 -h,-k,+l 7 +k,-h,+l ISYM 9 +h,-k,-l 11 +k,+h,-l 13 -h,+k,-l 15 -k,-h,-l Bijvoet negative ISYM ISYM ISYM ISYM ISYM 2 -h,-k,-l 4 +k,-h,-l 6 +h,+k,-l 8 -k,+h,-l ISYM 10 -h,+k,+l 12 -k,-h,+l 14 +h,-k,+l 16 +k,+h,+l Chosen Asymmetric unit of reciprocal space: [4/mmm] hkl:h>=0, k>=0, l>=0 and h>=k ** "Missing" flag set in HKLIN1 to Nan: ** "Missing" entries LISTED as -999.000 Data line--- LABIN E1=I E2=SIGI E3=F E4=SIGF After Processing File_Number: 1 Number of columns so far : 7 Accumulated Out_Put_MTZ_labels are: E11=I E21=SIGI E31=F E41=SIGF MTZOUT_LABELS are H K L and - I SIGI F SIGF OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: C:/Ccp4Temp\lizozim_3_8_mtz.tmp * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Data line--- LABIN E1=FreeR_flag After Processing File_Number: 2 Number of columns so far : 8 Accumulated Out_Put_MTZ_labels are: E11=I E21=SIGI E31=F E41=SIGF E12=FreeR_flag MTZOUT_LABELS are H K L and - I SIGI F SIGF FreeR_flag 3 sort keys, in columns 1 2 3 Data line--- LABIN E1=I E2=SIGI E3=F E4=SIGF OPENED INPUT MTZ FILE Logical Name: HKLIN1 Filename: C:/Ccp4Temp\lizozim_3_5_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 7 * Number of Reflections = 24467 * Missing value set to NaN in input mtz file * Column Labels : H K L I SIGI F SIGF * Column Types : H H H J Q F Q * Associated datasets : 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00274 0.53555 ( 19.091 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Reading from HKLIN mtz file_Number = :1 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN1 contains a total of 7 Columns and a total of 24467 Reflections ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 4 EPSILON Zone 4 Reflections of type hh0 Multiplicity 2 EPSILON Zone 5 Reflections of type h -h0 Multiplicity 2 EPSILON Zone 6 Reflections of type hkl Multiplicity 1 ****** CENTRIC ZONES ****** CENTRIC Zone 1 Reflections of type 0kl CENTRIC Zone 2 Reflections of type h0l CENTRIC Zone 3 Reflections of type hk0 CENTRIC Zone 4 Reflections of type hhl CENTRIC Zone 5 Reflections of type h -hl For file HKLIN1 Total Number of HKL read = 24467 Total Number of HKL systematic absent = 0 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 27842 Data line--- LABIN E1=FreeR_flag OPENED INPUT MTZ FILE Logical Name: HKLIN2 Filename: C:/Ccp4Temp\lizozim_3_8_mtz.tmp * Title: * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 0 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: * Number of Columns = 6 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FUNI SIGFUNI FreeR_flag * Column Types : H H H F Q I * Associated datasets : 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Reading from HKLIN mtz file_Number = :2 This file written with MTZLIB Version Number : MTZ:V1.1 File HKLIN2 contains a total of 6 Columns and a total of 25120 Reflections For file HKLIN2 Total Number of HKL read = 25120 Total Number of HKL systematic absent = 0 Total Number of HKL reject for resolution limits = 0 Total Number of HKL passed to sort for this file = 28623 Total number read for all files = 49587 Total passed to sort for all files = 56465 Total number systematic absent = 0 Total number rejected outside resol= 0 Number of columns per file: File_Number = 1 Number_Columns_Selected = 4 File_Number = 2 Number_Columns_Selected = 1 Data line--- LABOUT E11=I E21=SIGI E31=F E41=SIGF E12=FreeR_flag WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/Ccp4Temp\lizozim_3_9_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 8 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FreeR_flag I SIGI F SIGF * Column Types : H H H I J Q F Q * Associated datasets : 0 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Total number from Sorting Routine = 56465 Final Total of Unique records to HKLOUT = 25120 Final Total of Missing records to HKLOUT = 0
CAD: *** Normal Termination of CAD *** Times: User: 0.0s System: 0.0s Elapsed: 0:01
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############################################################### ############################################################### ############################################################### ### CCP4 6.3: FREERFLAG version 1.1 : 04/11/11## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:11 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
Data line--- COMPLETE FREE=FreeR_flag Data line--- END OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: C:/Ccp4Temp\lizozim_3_9_mtz.tmp * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 8 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FreeR_flag I SIGI F SIGF * Column Types : H H H I J Q F Q * Associated datasets : 0 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib ****** EPSILON ZONES - Reflection Classes and their multiplicity ****** EPSILON Zone 1 Reflections of type h00 Multiplicity 2 EPSILON Zone 2 Reflections of type 0k0 Multiplicity 2 EPSILON Zone 3 Reflections of type 00l Multiplicity 4 EPSILON Zone 4 Reflections of type hh0 Multiplicity 2 EPSILON Zone 5 Reflections of type h -h0 Multiplicity 2 EPSILON Zone 6 Reflections of type hkl Multiplicity 1 ***** All Reflections binned into 20 segments *** labelled 0 through to 19 ***** WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/SOLVE_REFINE/lizozim/mr-refine-build\lizozim-xds-p43212.mtz * Title: convert xds to mtz (P43212) * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 lizozim lizo 1 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 0.00000 * Number of Columns = 8 * Number of Reflections = 25120 * Missing value set to NaN in input mtz file * Column Labels : H K L FreeR_flag I SIGI F SIGF * Column Types : H H H I J Q F Q * Associated datasets : 0 0 0 0 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 78.7133 78.7133 36.8404 90.0000 90.0000 90.0000 * Resolution Range : 0.00032 0.53591 ( 55.659 - 1.366 A ) * Sort Order : 1 2 3 0 0 * Space group = 'P 43 21 2' (number 96) Number of reflections: 25120 Number for flagged reflection for each bin: Reflection flag =: Number: 0 1281 0 1 1262 0 2 1254 0 3 1219 0 4 1285 0 5 1237 0 6 1283 0 7 1248 0 8 1279 0 9 1262 0 10 1317 0 11 1206 0 12 1251 0 13 1237 0 14 1192 0 15 1288 0 16 1253 0 17 1249 0 18 1271 0 19 1246 0
FREERFLAG: Normal termination Times: User: 0.0s System: 0.0s Elapsed: 0:00
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