pointless error

From: Rajesh kumar
Date: 15 November 2011 14:17

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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