Hi guys : I have several spectra, and wanted to test out what data I do , and do not need, in order to effectively get a good structure. I have RDCs, NOESY's, structural constraints, dihedral restraints, etc etc....
What is the minimal amount of information necessary to run a CYANA structure calculation ?
From my experience, the minimum set of files required for structure calculation in CYANA are: the chemical shift file and the NOESY peaklist. Including TALOS constraint would help a lot in converging the initial structure. Other inputs can also be included on availability (like stereo assignments from NC5 (U- 100% 15N, 5% 13C) sample, RDCs, pseudo contact shifts, J coupling/dihedral angles, etc.).
For more information, you may want to visit: NESG NMR WIKI page.
answered Jun 28 '10 at 19:43