Thanks to Harry Powell, Phil Evans, De-Feng Li for suggestions and special
thanks to Charles Ballard looking in to my data.
The summary is
Harry Powell and Phil Evans-Pointless needs update as newer version is up to
version 1.6.8 - the latest copy is at
ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre/pointless-1.6.8.linux
De-Feng Li- In the log file, Number of batches (1) show that the dataset used
in Pointless have been scaled. In fact, the input dataset should be not scaled.
You can try it again.
Charles Ballard-I can reproduce the failure using pointless 1.4.10 (ccp4
6.1.13). It, however, runs successfully with pointless 1.5.22 (ccp4-6.2.0).
1.4.10 is throwing a lot of memory errors, so it is probably a memory problem.
I would suggest using a more up-to-date pointless. You can get that either
from CCP4, or just pointless itself from ftp://mrc-lmb.cam.ac.uk/pub/pre. ps -
you will probably get more from the unmerged data
ThanksRajesh
Date: Tue, 15 Nov 2011 09:17:34 -0500
From: [email protected]
Subject: [ccp4bb] pointless error
To: [email protected]
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
<!--SUMMARY_BEGIN-->
<B><FONT COLOR="#FF8800">
<!--SUMMARY_END-->
------------------------------
FATAL ERROR message:
Space group is not in library
------------------------------
<!--SUMMARY_BEGIN-->
</FONT></B>
<!--SUMMARY_END-->
