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Dear Jiyuan Ke,
the SSBOND
(http://www.ccp4.ac.uk/html/refmac5/files/coordinates.html#pdb_ssbond)
does allow symmetry related molecules, so it seems that is the header
entry you are looking for.
Tim
On 10/27/2011 03:56 PM, Ke, Jiyuan wrote:
> Dear All,
>
> I have a question regarding refinement of a crystal structure with
> intermolecular disulfide bond. There is one monomer in an asymmetric
> unit. The biological assembly for the molecule is a disulfide bond
> linked dimer. And the disulfide bond is on a 2-fold crystallographic
> symmetry. During refinement using refmac, how do I tell the program
> to keep the disulfide bond? Currently two S atoms are pushing away
> from each other after refmac refinement. Thanks!
>
> Jiyuan Ke, Ph.D. Research Scientist Van Andel Research Institute 333
> Bostwick Ave NE Grand Rapids, MI 49503
>
>
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- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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