Dear Stephen,
a cif from CCDC is something totally different from a refmac CIF.
You need to convert to PDB (you can also use MOE software if available).
When you have built in your small molecule PDB into your whole model you
just run refmac.
Refmac will fail but write out a suggestion for a molecular description
cif file.
You simply edit this cif file using bond lengths and angles from the
CCDC structure
(i use pymol for analysis).
Through out wrong or weird info (often torsion restraints and
stereoisomer info) and use
the edited cif file as library input in a new Refmac run.
Good luck,
Matthias
Am 06.01.2011 04:30, schrieb Dr. STEPHEN SIN-YIN, CHUI:
Dear all experts,
Just a simple question, how can I obtain a monomer library CIF (XXXX_lib.cif) of
a new small molecule that could be recognized by Refmac5? If i have a CCDC cif
file.
many thanks
stephen
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Dr. Matthias Zebisch
Universität Leipzig
Biotechnologisch-Biomedizinisches Zentrum
Strukturanalytik von Biopolymeren
Deutscher Platz 5
04103 Leipzig
Germany
Phone: 0049-341-97-31323 (lab) -31312 (office)
Fax : 0049-341-97-31319
email: matthias.zebi...@bbz.uni-leipzig.de
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