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

[Martin Hallberg]

Hi, 
Try changing the target value from 0.010 to slightly higher if you think it is too tight. You do this with the -r setting in autoBUSTER.

Cheers,

Martin

On Oct 28, 2010, at 3:33 PM, Alejandro Buschiazzo wrote:

> Hi,
> 
> 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
> 
> AdjustXrayWeightAutomatically=no
> XrayWeight_start=10.0
> 
> ...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
> 
> 
> 
> -- 
> Alejandro Buschiazzo, PhD
> Research Scientist
> Laboratory of Protein Crystallography
> Pasteur Institute of Montevideo
> Mataojo 2020
> Montevideo 11400
> URUGUAY
> 
> Phone: +5982 5220910 int. 120
> Fax:   +5982 5224185
> 
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.
B. Martin Hallberg, PhD
Junior group leader - RNA biology
Department of Cell and Molecular Biology
Karolinska Institutet
von Eulersv. 3
SE-171 77 Stockholm
Sweden
Fax: +46-8-339380