From: Ke, Jiyuan
Date: 27 October 2011 14:56
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From: Tim Gruene
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
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
Date: 27 October 2011 14:56
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
----------
From: Tim Gruene
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
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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