[phenixbb] metal coordination restraints
pafonine at lbl.gov
Fri Nov 4 09:44:44 PDT 2011
> How does PHENIX know where to look for proper bond lengths and angles
> for a metal ion I add to a protein structure - do I just add the metal
> into difference density and any waters, and then run ready set and it
> knows where to look for that particular metal and the atoms to which
> is is coordinated? And shouldn't there be a 'cif file that it
> outputs, or is that something that I need to get myself? Sorry it's
> still not obvious to me from the documentation.
step 1: you run
it will create .edits file containing necessary restraints.
step 2: have a look at this file to make sure the restraints match your
step 3: use .edits file in refinement.
Let me know if you have any more questions or need help with this.
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