[phenixbb] constraining alpha-helical geometry in phenix

[Sean Johnson]

This discussion has me wondering - is it better to restrain h-bonds or 
phi-psi angles during refinement at "moderate" resolution?

Sean Johnson


Ralf W. Grosse-Kunstleve wrote:
> Hi Pascal,
>
>   
>> I am currently refining a structure at moderate resolution (~3.4A)
>> which is mainly composed of alpha-helices . Is there a way to
>> constrain the backbone geometry of the alpha helical regions in the
>> model used for refinement.
>>     
>
> Luca Jovine has kindly contributed a perl script that converts HBPLUS
> output to phenix geometry_restraints.edits. You can find it here:
>
>   http://www.phenix-online.org/contrib/hbplus2phenix_restraints.pl
>
> We don't have much practical experience with this approach yet,
> other that it works at a technical level. If you get a chance to
> try it out, we'd be interested to know how much it helps in your
> case.
>
> Ralf
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>   

-- 
Sean Johnson, PhD
R. Gaurth Hansen Assistant Professor
Utah State University
Department of Chemistry and Biochemistry
0300 Old Main Hill
Logan, UT 84322-0300
(435) 797-2089
(435) 797-3390 (fax)
sean.johnson at usu.edu