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I am in the process of refinig a TIM-2PG (2-phosphoglycerate)
at high resolution.
One expect only the D- isomer to bound to the active site.
I would like calculate the Chiral volume of this ligand to use
as restraint in SHELX-97 refinement.
(a) could any one help me by suggesting a program which can do
the needfull ?
(b) what if one does not use this as restraint in a case where
the resolution of the data is near atomic resolution ?
Looking forward to your replies.
Thanks a lot.
Molecular Biophysics Unit
Indian Insititute of Science
Bangalore 560 012 India