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I don't know if you can do it in Refmac, but cns definitely works
well on refine multiple ligands. What you need to do is to give
different segids to different ligands and omit their interactions. I
had the same problem before and wrote the whole procedure to solve
the problem in the following paper.
Liu et al, biochemistry 2005, 44(8):2982-92.
Best,
Wenshe Liu, Ph. D
The Scripps Research Institute
On May 31, 2006, at 3:40 PM, Elena Kovaleva wrote:
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Hi,
I wonder if there is someone out there who knows a way to trick
Refmac into doing simultaneous refinement of somewhat
superimposable but structurally different ligands (both of which
partially occupy the same site). For example if a substrate and an
intermediate are present or an intermediate and a product. Would
making a library file for a "macro"-ligand consisting of 2 separate
parts (separate connectivity, partial occupancy, etc) be a
reasonable approach or is there an easier/proper way to refine
partially present ligands?
Will be grateful for any suggestions.
Thanks,
Lena
Elena G. Kovaleva, Ph.D.
Department of Biochemistry, University of Minnesota
5-202 BS&BE, 312 Church St, Minneapolis, MN 55455
Ph (612) 625-3688, Fax (612) 625-2163
