Biochemistry: Inferential structure determination

Science

Volumn 309, Issue 5732, 2005, Pages 303-306

  Rieping, Wolfgang ^a   Habeck, Michael ^a   Nilges, Michael ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; DATA PROCESSING; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PARAMETER ESTIMATION; PRECISION BALANCES; STRUCTURAL ANALYSIS;

MACROMOLECULAR STRUCTURES; MARKOV CHAIN; PROBABILITY DISTRIBUTION; STRUCTURAL QUALITY;

MACROMOLECULES;

NUCLEAR MAGNETIC RESONANCE;

ALGORITHM; ARTICLE; BAYES THEOREM; MACROMOLECULE; MATHEMATICAL MODEL; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; PRIORITY JOURNAL; PROBABILITY; STRUCTURE ANALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE; PROTEIN CONFORMATION; SRC HOMOLOGY DOMAIN; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ONCOPROTEIN; PROTEIN KINASE FYN; PROTEIN TYROSINE KINASE;

ALGORITHMS; BAYES THEOREM; CRYSTALLOGRAPHY, X-RAY; MACROMOLECULAR SUBSTANCES; MARKOV CHAINS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MONTE CARLO METHOD; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PROBABILITY; PROTEIN CONFORMATION; PROTO-ONCOGENE PROTEINS; PROTO-ONCOGENE PROTEINS C-FYN; SRC HOMOLOGY DOMAINS; SRC-FAMILY KINASES; THERMODYNAMICS;

EID: 22144489530     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1110428     Document Type: Article

References (26)

1. S. Macura, R. R. Ernst, Mol. Phys. 41, 95 (1980).
2. A. T. Brünger, M. Nilges, Q. Rev. Biophys. 26, 49 (1993).
3. R. T. Cox, Am. J. Phys. 14, 1 (1946).
4. E. T. Jaynes, Probability Theory: The Logic of Science (Cambridge Univ. Press, Cambridge, 2003).
5. Materials and methods are available as supporting material on Science Online.
6. T. K. Mal, S. J. Matthews, H. Kovacs, I. D. Campbell, J. Boyd, J. Biomol. NMR 12, 259 (1998).
7. G. Lipari, A. Szabo, J. Am. Chem. Soc. 104, 4546 (1982).
8. R. H. Swendsen, J.-S. Wang, Phys. Rev. Lett. 57, 2607 (1986).
9. M. Habeck, M. Nilges, W. Rieping, Phys. Rev. Lett. 94, 0181051 (2005).
10. M. E. Noble, A. Musacchio, M. Saraste, S. A. Courtneidge, R. K. Wierenga, EMBO J. 12, 2617 (1993).
11. A. T. Brünger, Nature 355, 472 (1992).
12. A. T. Brünger, G. M. Clore, A. M. Gronenborn, R. Saffrich, M. Nilges, Science 261, 328 (1993).
13. P. D. Adams, N. S. Pannu, R. J. Read, A. T. Brünger, Proc. Natl. Acad. Sci. U.S.A. 94, 5018 (1997).
14. M. H. Chen, Q. M. Shao, J. G. Ibrahim, Monte Carlo Methods in Bayesian Computation (Springer Verlag, New York, 2002).
15. R. B. Altman, O. Jardetzky, Methods Enzymol. 177, 218 (1989).
16. M. Andrec, G. T. Montelione, R. M. Levy, J. Magn. Reson. 139, 408 (1999).
17. G. Bricogne, Methods Enzymol. 276, 361 (1997).
18. M. Karplus, J. Am. Chem. Soc. 85, 2870 (1963).
19. W. Rieping, M. Habeck, M. Nilges, data not shown.
20. S. Geman, D. Geman, IEEE Trans. Pattern Anal. Mach. Intell. 6, 721 (1984).
21. S. Duane, A. D. Kennedy, B. Pendleton, D. Roweth, Phys. Lett. B 195, 216 (1987).
22. M. Nilges, M. J. Macias, S. I. O'Donoghue, H. Oschkinat, J. Mol. Biol. 269, 408 (1997).
23. A. T. Brûnger et al., Acta Crystattogr. D 54, 905 (1998).
24. R. Koradi, M. Billeter, K. Wüthrich, J. Mol. Graph. 14, 51 (1996).
25. M. Nilges, S. I. O'Donoghue, Prog. Nucl. Magn. Reson. Spectrosc. 32, 107 (1998).
26. The authors thank I. D. Campbell for kindly providing the experimental SH3 NMR data. This work was supported by European Union grants QLG2-CT-2000-01313 and QLG2-CT-2002-00988. The 20 most likely structures and the restraint list used in the calculation have been deposited in the Protein Data Bank under accession code 1ZBJ. The structure determination program is available from the authors on request to M.N.