autoBUSTER Example Application: CYS-CYS alternate conformations where one disulfide is bonded and the other broken



Starting Files
SSBOND   1 CYS A  232    CYS A  245
SSBOND   2 CYS B  232    CYS B  245
SSBOND   3 CYS C  232    CYS C  245
SSBOND   4 CYS D  232    CYS D  245
SSBOND   5 CYS E  232    CYS E  245
SSBOND   6 CYS F  232    CYS F  245

Possibility A: remove all restraints across the disulfide
EXCLUDE A|232 A|245
EXCLUDE B|232 B|245
EXCLUDE C|232 C|245
EXCLUDE D|232 D|245
EXCLUDE E|232 E|245
EXCLUDE F|232 F|245
structure Rwork/Rfree MolProbity Ramachandran favored MolProbity score
pdb 0.1843/0.2423 94.52% 2.81
003_autoncs_followon (previous step) 0.1875/0.2234 95.50% 3.01
004_remove_all_restraints 0.1856/0.2213 95.94% 3.04

Possibility B: create alternate conformations and use utility distance restraints to make one disulfide bonded and the other reduced

Page by Oliver Smart original version 29 May 2008. Address problems, corrections and clarifications