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Dear all,
We are trying to refine using REFMAC the structure of a protein in
complex with two different ligands that bind at the same site.The two
ligands differ in the position of a chloride group and we are using two
separate library files one for each. However since they bind at the same
site and we have electron density that supports this binding mode we
would like to include both of them in the refinement process. We tried
to put both of them with occupancy set to 0.5 for each one and give them
the same residue number but this did not help (Refmac finds atoms are
too close between the two ligands...). Any ideas.
many thanks
Demetres
--
Demetres D. Leonidas, Ph.D.
Structural & Chemical Biology Group
Institute of Organic and Pharmaceutical Chemistry
The National Hellenic Research Foundation
48, Vassileos Constantinou Avenue
Athens 116 35, Greece
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Tel. +30 210 7273841 (office)
+30 210 7273895 (lab)
Fax. +30 210 7273831
E-mail: [EMAIL PROTECTED]
URL: http://athena.eie.gr/~demetres
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