[phenixbb] (no subject)
PAfonine at lbl.gov
Thu Dec 3 12:36:05 PST 2009
ok, great ! Yes, ligands will be treated the same way as everything else
in this case.
Please let me know if you have any questions or problems with this and I
will be happy to help.
All the best!
On 12/3/09 11:27 AM, Schubert, Carsten [PRDUS] wrote:
> 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).
>> phenixbb mailing list
>> phenixbb at phenix-online.org
> phenixbb mailing list
> phenixbb at phenix-online.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the phenixbb