[phenixbb] refine occupancy of partially overlapping ligands
PAfonine at lbl.gov
Tue Jul 14 10:55:07 PDT 2009
you can do this in phenix.refine in at least two ways. One is explained
If you send me (to my email address, not to the whole bb) the PDB file
and indicate which occupancies of which residues you want to refine, I
can send you the corresponding command/syntax for doing this.
On 7/14/09 10:45 AM, Chris Ulens wrote:
> I'm trying to refine the occupancy of 2 ligands that occupy the same
> binding pocket in 2 *partially* overlapping orientations. Let's assume
> I would define the ligands in 2 separate "chains" termed A and B.
> Could the experts point me to the proper syntax to define the correct
> group restraints to refine the occupancy?
> Thank you.
> Chris Ulens, Ph.D.
> Lab of Structural Neurobiology
> Division of Pharmacology
> Campus Gasthuisberg, ON1
> Herestraat 49, PB 601
> B-3000 Leuven
> Tel +32 16 345812
> Fax +32 16 345699
> Telepathy 2.69 GHz
> phenixbb mailing list
> phenixbb at phenix-online.org
More information about the phenixbb