[phenixbb] ligand refinement
Christine Gee
chrgee at gmail.com
Thu Feb 21 17:52:53 PST 2008
Dear Phenix developers
I have a covalently bound ligand in my structure and I would like to
use phenix to refine the structure. The ligand is bound to the
sulfur of a cysteine. What is the best method for defining the
ligand. Should I generate a cif file for the whole amino acid and
the ligand, or can I make one for just the ligand and add in some
restraint somewhere which tells phenix to make a bond between the
ligand atom and a nearby sulfur in a cysteine. If I generate a cif
file with the whole amino acid and ligand, I assume I will I have to
follow some convention in atom naming so that the main chain bonds
and angles will form and refine OK?
Regards
Christine
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