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Hello Art-- > > We are starting to use XPLOR-NIH for our NMR studies. I have > seen several papers, where ensembles are used to average > distance restraints from PRE. Does xplor have the capability to > do distance averaging from PRE or NOEs using a time constant as > described in the paper below? > > Torda, A. E., Scheek, R. M., and van Gunsteren, W. F. (1990) > Time-averaged nuclear Overhauser effect distance restraints applied to > tendamistat, J. Mol. Biol. 214, 223-235. > Dynamics-based time averaging is generally not used with Xplor-NIH. For ensemble-averaging, individual ensemble members are allowed to freely move to satisfy restraints, such that very large conformational differences are possible. Example of ensemble refinement using PRE data can be found in the eginput/pre directory of the Xplor-NIH distribution. This is the original reference for that work: Iwahara, J., Schwieters, C. D., Clore, G. M. (2004) Ensemble approach for NMR structure refinement against 1H paramagnetic relaxation enhancement data arising from a flexible paramagnetic group attached to a macromolecule. J. Am. Chem. Soc. 126, 5879-5896. best regards-- Charles -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.11 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.9 <http://mailcrypt.sourceforge.net/> iEYEARECAAYFAk2fcTYACgkQPK2zrJwS/lZ7qACfblt0qH5T50pLf4/YZPk7PFNF 5LoAn3L9YTVWqqUSxAFNa+g+mW3Fu2r5 =H/MX -----END PGP SIGNATURE-----
