Just put them both in, each with partial occupancy, and 2 dictionary
entries. REFMAC should sort it out..
Eleanor
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
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