Hello Venkatesh-- > > This is Venkatesh Ramakrishnan, a postdoc from Ranajeet Ghose (CUNY/City > College of New York) lab, and sorry for writing to you directly -- instead of > posting it in XPLOR user list. > I am still not a member there.
You should be able to subscribe to the list here: http://dcb.cit.nih.gov/mailman/listinfo/xplor-nih > > I have a question about refinement - > > I have a structure of a complex, docked using chemical shift perturbation > data, in HADDOCK. > Now, I have SAXS envelope of the same complex. > > Chemical shift perturbation is the only other data I have. > > If I look into to the modules of XPLOR-NIH, I do see we need to have RDC and > NOE information, in addition to SAXS information. The chemical shift data can be converted into highly ambiguous distance restraints- like those you use with HADDOCK. You will want to use these with Xplor-NIH too. > > Can I switch off the other two components in the python script and run the > SAXS part alone ? > Certainly. It may be that the orientation of one subunit to the other is not well defined due to lack of RDCs, but SAXS will help the packing. The other term you may wish to include is the residueAffinity term- in order to capture some of the charge-charge and hydrophobic interactions at the interface. Do not hesitate to contact me if you have further questions. best regards-- Charles
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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