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.
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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) [email protected]