[buster-discuss] manual adjustment of X ray weight with autobuster

Alejandro Buschiazzo 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!

best regards,

Alejandro Buschiazzo, PhD
Research Scientist
Laboratory of Protein Crystallography
Pasteur Institute of Montevideo
Mataojo 2020
Montevideo 11400

Phone: +5982 5220910 int. 120
Fax:   +5982 5224185

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