[phenixbb] Real space refinment keeps messing up my taxol conformation

Pavel Afonine pafonine at lbl.gov
Mon Jul 15 09:59:46 PDT 2019

Hi Ahmad,
> I used elbow to generate restraints for taxol using chemical 
> componenet and sdf file. I posted before to the list and Oleg was kind 
> enough to provide restraints generated by readyset. No matter what 
> restraints I use, the taxol is messed up!
> The other thing is, the refinement keeps breaking the peptide bond at 
> a specific location! I would like to send some files to someone 
> privately to investigate!

please send me files that show the issue:

- model before and after refinement, and tell what residue number in 
what chain I need to look at;
- map file and ligand CIF.


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