Hello Faraz--
> > I have some NMR structures obtained via CS-Rosetta. I also have SAXS > structures of them. I would like to incorporate SAXS constrains into the > structure calculations based on chemical shifts and I can't find out how to do > that on Xplor. > > I have collected NOE as well as triple resonance data. But I can't assign the > protein completely because of the nature of the protein (4-helix bundle) and > therefore, my NOE data is pretty much useless (so as PRE). I can fit the > structures from > CS-Rosetta into the SAXS structures. But I would like to actually use SAXS > constrains to get the structures with NMR. > You can probably work from the eginput/saxsref example in the Xplor-NIH distribution, but you will have to evaluate what sort of changes to make. You might treat the problem as a refinement of the CS-Rosetta structures including the NOEs as being rather ambiguous. The PRE data might be used by choosing assignments based on fit to a current structure. In any event, I'm happy to assist. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
