Re: [phenixbb] Real Space R value

Hi Matthew, You can also use phenix.get_cc_mtz_pdb with a ligand...it should treat the ligand as a single residue. Mark also asked offline about alternate conformations...here is my answer to that: If there is only on N for each residue, it will average over all atoms in all conformations. If there are multiple N atoms, and all atoms for each conformer are grouped, it will write out the residue twice. If there are multiple N atoms and they are interspersed, it will give an incorrect answer (it will write out the residue twice but the cc values will not be for the two conformers). All the best, Tom T

Hi, Yes, you can use phenix.get_cc_mtz_pdb (see phenix.doc)

But I wonder if there is a way to get CC value for a ligand or a metal ion too ??

Nigel ???

...

Date: Tue, 2 Sep 2008 13:18:59 -0400 From: "nih\mayerm" Subject: [phenixbb] Real Space R value To: [email protected] Message-ID: Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed

Is it possible to calculate a list of Real Space R values for structures refined with phenix.refine ? If so advice on how to do this would be greatly appreciated.

Thanks - Mark Mayer

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