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

[Alejandro Buschiazzo]

Thanks (Pietro, Martin),  I overlooked the -r option :  directly define 
target deviation

best
alejandro

Martin Hallberg wrote:
> 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


-- 
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