Thanks Paul. Adding a restraint using the Restraints module sort of works. I select Restraints>Add Distance Restraint. I set it to 2.04, then click on the two SG atoms, but when I sphere refine, they settle at 2.31 Å apart. If I set the restraint as low as 0.75, then they will settle at 2.04 Å apart.
-- Kevin Jude, PhD Structural Biology Research Specialist, Garcia Lab Howard Hughes Medical Institute Stanford University School of Medicine Beckman B177, 279 Campus Drive, Stanford CA 94305 Phone: (650) 723-6431 On Fri, May 8, 2020 at 10:40 AM Paul Emsley <[email protected]> wrote: > > On 08/05/2020 18:34, Kevin Jude wrote: > > I have a Fab with an interchain disulfide that I'd like to refine with > > sphere refine, but SG atoms repel each other. I have no trouble with > > intramolecular disulfides. Is there anything I can do to restrain this > > bond in coot? I'm using coot 0.9 for OS X from the CCPEM April 24 > > nightly release. > > > > > > Ah, sorry. This was an oversight of mine - I presumed that that there > would not be any reasonable inter-chain bonds - they get rejected at the > restraint generation stage. I will add a note about this bug/oversight > in the TODO list for 0.9.1. > > You might be able to add a additional/external atom-atom distance > restraint, I haven't thought about this before, so not tested. > > > Regards, > > > Paul. > > > ######################################################################## To unsubscribe from the COOT list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=COOT&A=1
