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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
