CYANA also does a very good job determining the structure using NOE auto assignment. However, the NOEs are very tightly restrained which results in overly tight ensembles with very low RMSD values. To obtain a more accurate structure, I use XPLOR-NIH to refine the structure using RDCs, relaxed NOE restraints, and remove the sterospecific assignments made by CYANA. See the XPLOR-NIH archive 2007-03-19 19:54:24 GMT post by Marius Clore for instructions on how to convert the CYANA NOEs to run in XPLOR-NIH. H2O and RDC refinement of the CYANA structures also can be carried using ARIA, see DeRose et al., Biochemistry 2007, 46, 12100-12110.
One final note, CYANA auto assignment works best with clean peak lists.
answered Oct 05 '11 at 08:16