[phenixbb] multiple occupancy
katherine.sippel at gmail.com
Mon Jan 28 07:08:58 PST 2013
Have you tried adding an altloc to the pdb (I believe it's column 18 in the
pdb file format)? If you make one conformer A and the other B then phenix
will know that they don't occupy the same space at the same time and keep
the atoms in their relative locations.
I hope this helps,
On Mon, Jan 28, 2013 at 6:54 AM, Damian Niegowski <Damian.Niegowski at ki.se>wrote:
> Hi all,
> I´m trying to refine a dataset which seems to have two different ligands
> with partial occupancy in the same active site. How do you refine this?
> When I put
> them over each other with say 50/50 occupancy Phenix either moves the
> ligands apart or mashes the two molecules into one strange composite
> ligand. In Refmac this works without any special settings, it accepts the
> occupancy distribution between the ligands. Any ideas?
> Damian Niegowski Ph.D.
> Institute of Medical Biochemistry and Biophysics
> Karolinska Institutet
> Scheeles väg 2
> 171 77 STOCKHOLM
> e-mail: damian.niegowski at ki.se
> phone: 0046 8 524 876 33
> fax: 0046 8 736 04 39
> phenixbb mailing list
> phenixbb at phenix-online.org
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