[phenixbb] quick R-value calculation

Pavel Afonine pafonine at lbl.gov
Fri Jun 27 08:07:10 PDT 2014

Hi Patrick,

in recent Phenix versions phenix.model_vs_data does not care about 
unknown ligands: in case of unknown ligand it keeps going and computes 
statistics, including R-factors.


On 6/27/14, 7:58 AM, Patrick Loll wrote:
> I have a structure pulled from the PDB that contains a gnarly, complex ligand, for which I don't have a library. I just want to do a quick R-value calculation +/- ligand, and I don't want to go to the trouble of building and testing a library just for this purpose. Is there some way to induce phenix.refine or phenix.model_vs_data to do the R-value calculation even if it doesn't recognize the nonbonded energy type symbols?
> Thanks for any tips.
> Pat
> ---------------------------------------------------------------------------------------
> Patrick J. Loll, Ph. D.
> Professor of Biochemistry & Molecular Biology
> Director, Biochemistry Graduate Program
> Drexel University College of Medicine
> Room 10-102 New College Building
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> pat.loll at drexelmed.edu
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