Dear Charles: I am a NMR-based structural biologist from university of science and technology of china. We met before in NMR meetings and I am a friend of Dr. Chun Tang. I am recently using Xplor-NIH to refine one of our NMR structure based on some global restraints such as RDC and SAXS. Our system is a protein containing two rigid domains connected by a long flexible linker. We detected no NOE between two domains, and we had many evidence that that these two domains don’t have a fixed relative orientation. We had our structure submitted for publication recently and received the suggestion from the reviewer that we should refine our overall structure using RDC and SAXS to generate a ensemble representation. We then collected RDC and SAXS, applied them for ensemble determination using Xplor-NIH. However, due to the RDC restraints, the relative orientation of two domains in the all ensemble structures are basically same, which doesn't seem to reflect a real situation. I am wondering if there are some options in Xplor, which allow us to generate multiple structures, and only their average will meet the RDCs. Your early reply will be highly appreciated.
Best regards, Qingguo Gong, Ph.D School of Life Science University of Science and Technology of China _______________________________________________ Xplor-nih mailing list Xplor-nih@cake.cit.nih.gov http://cake.cit.nih.gov/mailman/listinfo/xplor-nih
