[phenixbb] Automated Mg & K ions picking

Pavel Afonine pafonine at lbl.gov
Sun Jan 2 13:41:40 PST 2011

  Hi Hasan,

yes, we plan to extend water picking procedure so it can identify 
single-atom ions, but no specific tool is available to use right now.

You need to inspect waters (for example, a water with "too small" 
refined B-factor is likely to be a metal), and density peaks 
(phenix.refine may not place a water into a density peak if it is too 
different from what is expected for water).


On 12/23/10 7:29 PM, Hasan Demirci wrote:
> Hi,
> I have a low resolution data and I am trying to place Mg++ and K+ ions.
> As far as I know for ligand search at least 3 atoms required.
> Is it possible to do an automated search of these single atom ions by
> using phenix similar to automated water picking protocol?
> Thanks.

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