[phenixbb] phenix.refine and multi-metals centers
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Tue Mar 9 10:46:31 PST 2010
> but how does phenix.refine handels metal-to-metal interactions? How
> should one set the refinement of a metallo protein with a two metals
> centre, in order not to bias the final result (metal to metal distances) ?
Roughly, there are two possible approaches:
- manually create a .cif file, maybe based on the one you got from
- follow the examples in the "Definition of custom bonds and angles"
section of the phenix.refine documentation
Without understanding your situation very well, I recommend you try
the simple custom bonds and angles first, while keeping the .cif file
you got from phenix.metal_coordination . If this doesn't work out,
please email me the relevant fragments from your pdb file (metals
plus neighboring residues) and I'll take a closer look.
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