[phenixbb] ligand restraints

Jeff Habel jhabel at scripps.edu
Thu Aug 30 11:27:29 PDT 2007

I have a ligand with two phenyl rings where 2Fo and difference density
clearly shows some torsion angle between the two rings.  However, no
matter how many times I tilt one ring refinement always makes them
coplanar.  Is there an option that I can use in phenix.refine to prevent
the co-planarity or how do people typically handle this situation?

Thanks for the help.

All the best,


Jeff Habel PhD
Scripps Florida
Drug Discovery
5353 Parkside Dr, RF-1 Rm 102
Jupiter, FL 33458
Phone: 561-799-8849
Fax: 561-799-8957
Email: jhabel at scripps.edu

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