I have a similar situation so I am also curious for the answer. Refmac will
always try to form a disulfide bond with both conformers for me as well.
On Mon, Mar 8, 2010 at 4:55 PM, Critton, David david_crit...@brown.eduwrote:
Dear CCP4BB,
I am building a protein structure containing a pair of cysteines linked via
disulfide bond. This disulfide bond (i.e. the cysteine S-gamma atoms)
refines well at 2/3 occupancy, however the electron density suggests that
these cysteines each adopt a second, unlinked conformation (presumably at
1/3 occupancy). I have no trouble building the alternate conformers;
however, refinement causes both conformers to disulfide-bond.
I would like to know if there is a way (and how) to specify individual
conformers (or individual atoms) in the SSBOND record of a PDB.
Thank you in advance,
David A. Critton
Graduate Student, Page Laboratory
Department of Molecular Biology, Cell Biology Biochemistry
Brown University
Providence, RI
--
Jim Fairman, Ph D.
Post-Doctoral Fellow
National Institutes of Health - NIDDK
Cell: 1-865-748-8672
Lab: 1-301-594-9229
E-mail: fairman@gmail.com james.fair...@nih.gov
