[buster-discuss] manual adjustment of X ray weight with autobuster
alebus at pasteur.edu.uy
Thu Oct 28 15:33:33 CEST 2010
when doing it automatically (default), autobuster seems to adjust
stereochemistry/X ray weights a bit too tight towards keeping geometric
values near ideal.
I want to change these parameters manually, towards the end of
refinement (1.9 angs res data, P43212) : in the command line, I am
currently including these two non-default settings for parameters
...I've been playing around with the starting weight (looking at the
latest automatically refined values, these read 1.6, resulting e.g. in
rmsd's < 0.01 angs for bond lengths and <1deg for angles). So I started
raising that weight to 4 (default), then to 10, etc.
I don't see any change in the actual refinement behavior...
Any help to understand what I'm doing wrong : greatly appreciated!
Alejandro Buschiazzo, PhD
Laboratory of Protein Crystallography
Pasteur Institute of Montevideo
Phone: +5982 5220910 int. 120
Fax: +5982 5224185
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