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I try to refine a structure belonging to space group F432 using REFMAC5
and CCP4i. I have several datasets corresponding to different complexes.
For some datasets, the programme crashes apparently when it tries to
compute an anisotropic scale factor:
Number of reflections in file 32013
Number of reflection read 32013
1error in ssyev_mo
Problem in aniso_eigens 1
***************************************************************************
I guess that an anisotropic scale factor is a nonsense in a cubic space
group. I have tried to remove "LSSC ANIS" from the script, but the
result is the same, probably because ANIS is the default value. How can
I impose not to compute anisotropic scale factors ?
Surprisingly, some data sets are working nicely and give the message:
Number of reflections in file 21084
Number of reflection read 21084
===> Warning: No anisotropic scale factor for this space group
---------------------------------------------------------
After this warning, the job continues to run.
I do not see fundamental differences between the usable and the unusable
datasets.
Jean-Paul Declercq
--
Prof. Jean-Paul DECLERCQ
Université Catholique de Louvain
Unite CSTR, Laboratoire de cristallographie
Place Louis Pasteur, 1 bte 4
B-1348 Louvain-la-Neuve, Belgium
E-mail : [EMAIL PROTECTED]
Tel : 32 10 472924 Fax : 32 10 472707
http://www.chim.ucl.ac.be/CHIM/UNITES/CSTR/CRIS/cristallo.html
