[phenixbb] (no subject)
PAfonine at lbl.gov
Thu Dec 3 05:57:08 PST 2009
> 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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