[phenixbb] Metal Coordination and symmetry operation
pafonine at lbl.gov
Tue Oct 16 19:04:22 PDT 2012
Nigel is the best person to reply, so he may provide more comments. My
understanding is that phenix.metal_coordination command (or whatever the
equivalent click in the GUI is) should account for symmetry related
atoms. If not you can fix it manually. First create edits file using
phenix.metal_coordination and then add symmetry related bonds as
Also, could you please send me the PDB file or its portion containing
relevant to your question atoms and I will have a closer look?
On 10/16/12 6:33 PM, Alex Theodossis wrote:
> Dear bb,
> I am trying to refine a Zn ion coordinated by symmetry related
> residues. To avoid groups being pushed away. I have
> use phenix.metal_coordination to
> generate the necessary link edits. However only non-symmetry
> related interactions are accounted for. Is there a relevant option
> I can switch on?
> Alternatively, does anyone have an example of the syntax required
> to define the necessary symmetry operations in the elbow.edits file?
> Thanks in advance.
> phenixbb mailing list
> phenixbb at phenix-online.org
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