Dear all,
mtzdump shows my space group as 'C 2 2 21' (number 20)
pointless gives error "Space group is not in library". part of the log file is
following.
I appreciate all the help.
Thanks
Raj
******************************************************
* *
* POINTLESS *
* 1.4.5 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
Maximum resolution in file output_7-21.mtz: 2.740
Columns for I, sigI: IMEAN SIGIMEAN
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename:
/opt/programs/ccp4/ccp4-6.1.13/lib/data/syminfo.lib
===============================================================
>*> Summary of test data read in:
Resolution range accepted: 47.92 2.74
Number of reflections = 18008
Number of observations = 18008
Number of parts = 18008
Number of batches = 1
Number of datasets = 1
Project: Crystal: unknown Dataset:
unknown210711:15:24:58
Run number: 1 consists of batches 1 to 1
Average unit cell: 110.66 112.08 120.78 90.00 90.00 90.00
Unit cell (from HKLIN file) used to derive lattice symmetry with tolerance
2.0 degrees
110.66 112.08 120.78 90.00 90.00 90.00
Tolerance (and delta) is the maximum deviation from the
expected angle between two-fold axes in the lattice group
Lattice point group: P 4 2 2
Reindexing or changing symmetry
Reindex operator from input cell to lattice cell: [-1/2h-1/2k,-1/2h+1/2k,-l]
h' = ( h k l ) ( -0.5 -0.5 0 )
( -0.5 0.5 0 )
( 0 0 -1 )
Lattice unit cell after reindexing: deviation 0.73 degrees
78.75 78.75 120.78 90.00 90.00 90.73
Number of reflections = 10213
Number of observations = 18008
Average multiplicity = 1.8
Resolution range in list: 47.92 -> 2.74
Intensity normalisation: B-factor = -13.3
Resolution range reset to 47.92 to 3.00
using I/sigmaI cutoff 6.0
4 pairs rejected for E^2 too large
Overall CC for 6256 unrelated pairs: 0.014 N= 6256
Estimated expectation value of true correlation coefficient E(CC) = 0.973
Estimated sd(CC) = 1.110 / Sqrt(N)
Number of reflections omitted from ice rings: 613
Estimated E(CC) of true correlation coefficient from identity = 0.973
Failed to find spacegroup in SYMINFO!
**** Space group is not in library ****
Symop: X,Y,Z
Symop: Y,X,-Z
Symop: -Y,-X,-Z
Symop: -X,-Y,Z
Space group is not in library
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FATAL ERROR message:
Space group is not in library
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