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
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