[phenixbb] (no subject)

Pavel Afonine PAfonine at lbl.gov
Thu Dec 3 05:57:08 PST 2009

Hi Carsten,

> is this concept expandable to refining two or more ligands with
> different resnames and atomnames on top of each other in the same
> physical location using altlocs? 

yes. An example in PDB is: http://www.rcsb.org/pdb/files/1EJG.pdb
where residues #22 will be treated ok in phenix.refine automatically.

> I vaguely recall that phenix supports
> this approach but have not tested it out myself yet.

I implemented this more than a year ago right after Ralf made it 
possible to get occupancy groupings as part of PDB interpretation.

> Hypothetical case in point: 3 Ligands with resnames LG1, LG2 and LG3,
> differing atomnames, all chain C and resi 1, altlocs from A to C. Is
> something like this supported? What kind of requirements would I need in
> order to do this?

I'm not sure I understood this after spending 2 seconds looking at it, 
but if you send me an example PDB file and tell what is supposed to be 
coupled with what, then I will send you an example. (I'm leaving for 
Zürich right now and hopefully will be able to reply tonight).


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