[phenixbb] multiple occupancy
pafonine at lbl.gov
Mon Jan 28 08:19:58 PST 2013
this should work just fine without requiring you doing anything special
(even setting input occupancies) as long as the input PDB file is
correctly formatted. This is explained in details in phenix.refine manual:
Alternatively you can send me (to my email address, not the entire
phenixbb) the PDB file and I will tell what's causing the problem.
On 1/28/13 4:54 AM, Damian Niegowski 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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