[phenixbb] Ligand geometry, Ideal vs. Observed

Yuri yuri.pompeu at ufl.edu
Wed Sep 12 11:31:07 PDT 2012

Hi everyone,
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 
generate measurements?
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

Yuri Pompeu

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