[phenixbb] refine occupancy of partially overlapping ligands

Pavel Afonine PAfonine at lbl.gov
Tue Jul 14 10:55:07 PDT 2009


Hi Chris,

you can do this in phenix.refine in at least two ways. One is explained 
here:
http://phenix-online.org/documentation/refinement.htm#anch20

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.

Pavel.


On 7/14/09 10:45 AM, Chris Ulens wrote:
> Hi,
> 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
>
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