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############################################################### ############################################################### ############################################################### ### CCP4 6.3: REINDEX version 6.3 : 01/08/11## ############################################################### User: Administrator Run date: 10/ 5/2013 Run time: 18:07:36 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--- symmetry P41212 Spacegroup information obtained from library file: Logical Name: SYMINFO Filename: C:\CCP4\6.3\lib\data\syminfo.lib Data line--- reindex HKL h, k, l Data line--- end Reflections will be reindexed, and unit cell recalculated Reindexing transformation: (h' k' l') = ( h k l ) ( 1.00000 0.00000 0.00000 ) ( 0.00000 1.00000 0.00000 ) ( 0.00000 0.00000 1.00000 ) Real axes transformed by same matrix: (a' b' c') = ( a b c ) ( 1.00000 0.00000 0.00000 ) ( 0.00000 1.00000 0.00000 ) ( 0.00000 0.00000 1.00000 ) Reciprocal axes transformed by inverse matrix: (a*') ( 1.00000 0.00000 0.00000 ) ( a*) (b*') = ( 0.00000 1.00000 0.00000 ) ( b*) (c*') ( 0.00000 0.00000 1.00000 ) ( c*) FRACTIONAL coordinates transformed by same matrix: (x') ( 1.00000 0.00000 0.00000 ) ( x) (y') = ( 0.00000 1.00000 0.00000 ) ( y) (z') ( 0.00000 0.00000 1.00000 ) ( z) OPENED INPUT MTZ FILE Logical Name: HKLIN 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) ---------------------------------- Input symmetry: 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 ---------------------------------- Output symmetry: Reciprocal space symmetry: Space group: "P 41 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 92 "P 41 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 ---------------------------------- Reflection indices will NOT be reduced to the asymmetric unit !!!! You are changing the symmetry of merged data are you SURE you know what you are doing!!!!
$TEXT:Warning: $$ comment $$ WARNING: ** Symmetry change of merged data ** $$
New unit cell determined from reindexing: 78.71 78.71 36.84 90.00 90.00 90.00 WRITTEN OUTPUT MTZ FILE Logical Name: HKLOUT Filename: C:/SOLVE_REFINE/lizozim/mr-refine-build\lizozim-xds-p41212.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 : 0 0 0 0 0 * Space group = 'P 41 21 2' (number 92) Number of reflections written to output file: 25120
REINDEX: ** Normal termination Times: User: 0.0s System: 0.0s Elapsed: 0:01
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