Dear Mitch, > I think that how well this will work depends greatly on the number of > sets of RDCs collected. I point you to - Bertini et. al. JACS 2009 Mar > 24. [Epub ahead of print]. Here they use RDCs and PCS to refine a Xtal > structure to a solution structure. The supporting information provides > Xplor-nih scripts. > Thanks for the heads up on this interesting paper.
> > What are people experiences with something like that? Is it worth > > refining a low resolution crystal structure against proton & carbon > > shifts, RDCs and possibly Jhnha (but not NOEs)? Are there examples or > > scripts that would do a "gentle" refinement of the structure (to keep it > > from deviating too much)? > > See the above reference. If you have collected the RDCs by metal > substitution or by lanthanide tagging, measured PCS would provide > valuable information that I believe will dramatically improve the > quality of the refined structure. > I agree that the final complex will benefit a lot from RDC/PCS data. However, my question relates more to the expected improvement of the model of the individual domains by this refinement. In Bertini et al. 2009 case they had much higher resolution xtal structures available (1.7A & 2.0A) than I do (3.0A), so I'd assume that I would see an even bigger effect improvement for my system. John
