[phenixbb] racemic ligand refinement

[Pavel Afonine]

Hi Nic,


this fits one of scenarios described here:


https://phenix-online.org/phenixwebsite_static/mainsite/files/newsletter/CCN_2015_07.pdf#page=12


Let me know if you have questions or need help with setting the 
refinement up.


Pavel


On 9/14/23 21:09, Calvin N Steussy wrote:
> 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.
>
>
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