*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Sue
You should always use the 'true' (lower symmetry) space group, e.g.
P3(1), both for the statistical tests and for the SHELX refinement.
George
Sue Roberts wrote:
*** For details on how to be removed from this list visit the ***
*** CCP4 home page http://www.ccp4.ac.uk ***
Hello Everyone
Please excuse the stupidity of this question. As you can see from the
questions below, I've got myself quite confused. If anyone can point me
at a simple tutorial, I'd appreciate it.
I'm confused about what space group should be used where when I'm
investigating a (potentially) twinned crystal.
Say the apparent space group is P3(1)21. The real space group may be
P3(1).
Should the intensity distribution look twinned in P3(1)21? Will the
moments look twinned? Or will the anomalies only appear when the data
scaled in P3(1)?
If I decide I have a twinning problem, and wish to try the shelx
refinement, which space group do I refine in? (I haven't tried this
yet, so I don't have an empirical answer.)
Sue
--------------------------
Sue Roberts
Dept. of Biochemistry & Molecular Biophysics,
University of Arizona
[EMAIL PROTECTED] (520) 621-8171
--
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
