[phenixbb] Ligand geometry, Ideal vs. Observed
yuri.pompeu at ufl.edu
Wed Sep 12 11:31:07 PDT 2012
I am trying to show that a ligand underwent catalysis during a soaking
One of the things I would like to show is the geometry of the ligand,
bond angles/lengths, dihedrals, etc...
One of my models has a hi-res of 1.18A and the ligand density is really
clear and complete.
What is the best way to refine the ligand unrestrained and then
Also, the idea is to finally compare to ideal geometry. How should I
generate these values (any softwares in mind)?
ANy idea is welcome.
Thanks a lot
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