Below is my log file. The crux of the output is "Reindexed space group
is not in library". Given the output, I think it should still be
p212121. The log makes no mention as to which space group is actually
missing, only that it has been reindexed. I take it that the symops
listed describe the reindexed space group, but I suspect that this
makes too much sense for a self-respecting crystallography utility.
These symops look like they describe p212121 to me.
I have a stock install downloaded from ccp4 and did dutifully double-
click for installation. Proper files have sourced. This error comes up
on 6.0.something and 6.1.1.
James
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### CCP4 6.1: POINTLESS version 1.3.1 : 16/01/09##
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User: jstroud Run date: 17/ 4/2009 Run time: 02:17:46
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.
OS type: darwin
Release Date: 13th December 2008
******************************************************
* *
* POINTLESS *
* 1.3.1 *
* *
* Determine Laue group from unmerged intensities *
* Phil Evans MRC LMB, Cambridge *
* Uses cctbx routines by Ralf Grosse-Kunstleve et al.*
* *
******************************************************
---------------------------------------------------------------
Reading reference data set from file ta17-t16b4b02b.mtz
Maximum resolution in file ta17-t16b4b02b.mtz: 3.001
Columns for I, sigI: IMEAN_ta17-t16b4b02b SIGIMEAN_ta17-t16b4b02b
Number of valid observations read: 14688
Highest resolution: 3.00
Unit cell: 59.56 96.76 122.64 90.00 90.00 90.00
Space group: P 21 21 21
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /usr/local/ccp4-6.1.1/lib/data/
syminfo.lib
Maximum resolution in file ta17-t20a5a03b.mtz: 2.597
Columns for I, sigI: IMEAN_t20a5a03b SIGIMEAN_t20a5a03b
Number of valid observations read: 22576
Highest resolution: 2.60
Unit cell: 59.65 122.55 97.03 90.00 90.00 90.00
Space group: P 21 21 21
Possible alternative indexing schemes
Operators labelled "exact" are exact by symmetry
For inexact options, deviations are from original cell
(root mean square deviation between base vectors)
Maximum accepted RMS deviation between test and reference cells
(TOLERANCE) = 2.0
[h,l,-k] root mean square
deviation 0.178
>>>> Normalising reference dataset
Log(<I>) fit for intensity normalisation: B (slope) -21.82
>>>> Normalising test dataset
Log(<I>) fit for intensity normalisation: B (slope) -19.66
Alternative indexing relative to reference file ta17-t16b4b02b.mtz
$TEXT:Result:$$ $$
Alternative reindexing CC R(E^2) Number
Cell_deviation
[h,l,-k] 0.948 0.126 14681 0.18
$$
===============================================================
Copying merged MTZ file from ta17-t20a5a03b.mtz
to ta17-t16b4b02b-pntlss.mtz
Reindexing operator [h,l,-k]
Real space transformation (x,z,-y)
Failed to find spacegroup in SYMINFO!
**** Reindexed space group is not in library ****
Symop: X,Y,Z
Symop: -X+1/2,Y+1/2,-Z
Symop: X+1/2,-Y,-Z+1/2
Symop: -X,-Y+1/2,Z+1/2
<!--SUMMARY_BEGIN-->
<B><FONT COLOR="#FF8800">
<!--SUMMARY_END-->
----------------------------------------
FATAL ERROR message:
Reindexed space group is not in library
----------------------------------------
<!--SUMMARY_BEGIN-->
</FONT></B>
<!--SUMMARY_END-->
$TEXT:Reference: $$ Please reference $$
P.R.Evans, 'Scaling and assessment of data quality' Acta Cryst. D62,
72-82 (2005).
$$
