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Hello Misbah Ghafoor <[email protected]> wrote: > I am working on the NMR structure determination of a small molecule > which has a two-fold symmetry. I have tried running the small molecule > structure determination script povided by Xplor, however it doesnt > seem to work for my symmetrtic molecule. I obtain no overlays at all > after my refinement steps. I would like to mention I did use NOE and > dihedral angle constraints for EVERY part of the molecule (including > both symmetrical parts). You need noncrystallographic and distance symmetry restraints. Assuming the two dimer subunits are in segids A and B, you can apply these restraints by adding the snippet below to your python script. best regards-- Charles # ``NCS'' term - keep dimer subunits identical from posDiffPotTools import create_PosDiffPot ncs = create_PosDiffPot("ncs","segid A","segid B") ncs.setScale(1000) potList.append( ncs ) # distance symmetry # from distSymmTools import create_DistSymmPot, genDimerRestraints from selectTools import minResid, maxResid dSymm = create_DistSymmPot('dSymm') for r in genDimerRestraints(segids=['A','B'], resids=range(minResid(),maxResid(),10)): dSymm.addRestraint(r) pass dSymm.setShowAllRestraints(True) dSymm.setScale(100) potList.append(dSymm) -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.9 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAkpA7gwACgkQPK2zrJwS/laR0QCfcv3M2T9KF9vQMtNnPF0URF7G grgAn0MRE0K7tMUKNxYfMmFNB6fi76O5 =MOqA -----END PGP SIGNATURE----- _______________________________________________ Xplor-nih mailing list [email protected] http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
