Dear XPLOR-NIH users, I have a multidomain protein for which a 3A crystal structure is available. I would like to refine the domain orientation based on solution RDCs, however I was wondering if it would be worth refining the individual domain structures prior to rigid body docking.
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)? Thanks in advance for any help. Best regards, John Vakonakis
