[phenixbb] (no subject)
Schubert, Carsten [PRDUS]
CSCHUBER at its.jnj.com
Thu Dec 3 11:27:23 PST 2009
1EJG is an interesting case and pretty much reflects what I am thinking of. Instead of known aminoacids I am more thinking in the line of ligands but same idea. Glad to see that phenix can handle this case.
> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-
> bounces at phenix-online.org] On Behalf Of Pavel Afonine
> Sent: Thursday, December 03, 2009 8:57 AM
> To: PHENIX user mailing list
> Subject: Re: [phenixbb] (no subject)
> 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
> > 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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