[phenixbb] racemic ligand refinement

[Calvin N Steussy]

All,

I need to refine a ligand that consists of two stereoisomers in my active site.  I have decent density and have created models for the r and s forms of the guest with separate cif files.  They have been fit independently into the active site density.  My questions are;
How to show these in the pdb file.  Separate chains?  Separate amino acids in a given chain?
How do I keep them from interacting with one another during refinement?
Creating an alt-position seems obvious but I'm not certain how to apply the different stereo restraints in that case.

I'm sure someone has solved this before but I can't seem to find that information.

Thanks,

Nic Steussy
Purdue University.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20230914/613e9736/attachment.htm>