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Hi Elena,
assuming the two or more ligands present are not part of the Refmac
dictionary, just create one single file with the complete description
of the two or more ligands (SKETCHER within CCP4i or the PRODRG2
server can create them separately, merging can be done by hand or
using the Merge Monomer Libraries in CCP4i) and put that file in the
Library field in CCP4i (Run Refmac5 option). That's it.
Partial occupancies is only in the PDB file and not in the dictionary
file.
Roberto
On 31 May 2006, at 23:40, 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
---
Dr. Roberto Steiner
Randall Division of Cell and Molecular Biophysics
New Hunt's House
King's College London
Guy's Campus
London, SE1 1UL
Phone +44 (0)20-7848-8216
Fax +44 (0)20-7848-6435
e-mail [EMAIL PROTECTED]
