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. Pavel 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 245 N. 15th St., Mailstop 497 Philadelphia, PA 19102-1192 USA

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