[phenixbb] phenix.refine v.1.3 vs 1.24
Leo Sazanov
sazanov at mrc-dunn.cam.ac.uk
Fri Oct 3 09:18:22 PDT 2008
When refining the same (large) molecule in several different crystal
forms at about 3.1 A resolution, I noticed that in two cases when
experimental phase information is available, in phenix.refine-1.3 I get
worse Ramachandran compared to phenix.refine-1.24 - about 2% less
residues in most favored regions. In one case when there is no
experimental phase information, there is no difference between two
phenix versions.
What could be the reason for that?
These comparisons where done for cases when final RMSDs and R-factors
are similar (and all RMSDs calculated in v.1.3), so automatic weights
adjustment in v.1.3 should not have played much role. Adding to other
people's comments, it would be useful to be able to switch this
adjustment off, as sometimes one wants full control over final RMSDs, etc.
Thanks!
--
Dr. Leonid A. Sazanov
Research group leader
Medical Research Council
Dunn Human Nutrition Unit
Wellcome Trust / MRC Building
Hills Road
Cambridge
CB2 0XY
WEB: www.mrc-dunn.cam.ac.uk
Tel: +44-1223-252910
Fax: +44-1223-252915
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