Dear Crystallographers, thanks for all of the responses and conversation. I have culled together the various references which have been sent on the BB and which I have come up with, and posted them below. Worthy of special mention, I think, is the first one (Lange et al), in which 46 (!) different crystal structures are pitted against a lot of RDC NMR data, and the match seems to be excellent (although it seems you probably have to know both methods fairly well to evaluate this properly.) Anyway, for asserting that variances between crystal structures at least in some cases represent differences between physiologically-relevant states in solution, the Lange paper is really on the mark.
Thanks again, Jacob Lange OF, Lakomek NA, Farès C, Schröder GF, Walter KF, Becker S, Meiler J, Grubmüller H, Griesinger C, de Groot BL. Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science. 2008 Jun 13;320(5882):1471-5. PubMed PMID: 18556554. Kondrashov, D.A., Zhang, W., Aranda, R.t., Stec, B., and Phillips, G.N., Jr. (2008). Sampling of the native conformational ensemble of myoglobin via structures in different crystalline environments. Proteins 70, 353-362. Zhang, X. J., Wozniak, J. A., and Matthews, B. W. (1995) Protein flexibility and adaptability seen in 25 crystal forms of T4 lysozyme, Journal of molecular biology 250, 527-552. Long, SB, Casey, P., Beese, LS (2002) The reaction path of protein farnesyltransferase at atomic resolution. Nature Oct 10; 419(6907):645-50. http://www.ncbi.nlm.nih.gov/pubmed?term=The%20reaction%20path%20of%20protein%20farnesyltransferase%20at%20atomic%20resolution J. R. Kiefer, C. Mao, J. C. Braman and L. S. Beese (1998) “Visualizing DNA replication in a catalytically active Bacillus DNA polymerase crystal” Nature 6664:304-7. http://www.ncbi.nlm.nih.gov/pubmed?term=Visualizing%20DNA%20replication%20in%20a%20catalytically%20active%20Bacillus%20DNA%20polymerase%20crystal Mancini EJ, Kainov DE, Grimes JM, Tuma R, Bamford DH, Stuart DI (2004) "Atomic snapshots of an RNA packaging motor reveal conformational changes linking ATP hydrolysis to RNA translocation." Cell 118(6):743-55 http://www.cell.com/abstract/S0092-8674(04)00837-2 Nature. 2009 Dec 3;462(7273):669-73. Hidden alternative structures of proline isomerase essential for catalysis. Fraser JS, Clarkson MW, Degnan SC, Erion R, Kern D, Alber T. ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: [email protected] *******************************************
