Abstract
Three-way decomposition is applied for the structural analysis of a complete three-dimensional 15N-NOESY-HSQC of the 128 residues long protein azurin. The procedure presented includes decomposition using the software MUNIN, providing an initial characterization of the complete spectrum by 355 components. This is followed by post-processing yielding a final list of 149 components, 123 of which characterize 1859 NOE peaks from backbone N-H groups. Components from three-way decomposition are defined as direct products of one-dimensional shapes along the three dimensions. Thus, a complete set of distance constraints from this spectrum is obtained by one-dimensional peak picking of the shapes along the NOE dimension. Correctness and completeness of this set of NOEs are tested for all backbone amide groups against both an independent peak picking algorithm and the three-dimensional crystal structure of azurin, and a coincidence of about 95% is observed. Automated `demixing' of components that are `mixed' in a complex manner due to overlap of the HN and/or 15N frequencies is illustrated.
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Brünger, A.T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T. and Warren, G.L. (1998) Acta Crystallogr., D54, 905–921.
Caroll, J.D. and Chang, J. (1970) Psychometrica, 35, 283–319.
Damberg, C.S., Orekhov, V.Y. and Billeter, M. (2002) J. Med. Chem., in press.
Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J. and Bax, A. (1995) J. Biomol. NMR, 6, 277–293.
Güntert, P., Mumenthaler, C. and Wüthrich, K. (1997)J. Mol. Biol., 273, 283–298.
Hajduk, P.J., Meadows, R.P. and Fesik, S.W. (1999) Q. Rev. Biophys., 32,211–240.
Harshman, R.A. (1970) UCLA Working Papers in Phonetics, 16, 1–84.
Jarvoll, P. (2002)Automatic Peak Picking, Diploma Thesis, Göteborg University, Göteborg.
Karlsson, B.G., Pascher, T., Nordling, M., Arvidsson, R.H. and Lundberg, L.G. (1989) FEBS Lett., 246, 211–217.
Koradi, R., Billeter, M., Engeli, M., Güntert, P. and Wüthrich, K. (1998) J. Magn. Reson., 135, 288–297.
Koradi, R., Billeter, M. and Wüthrich, K.(1996) J. Mol. Graph., 14, 51–55, 29–32.
Korzhnev, D.M., Ibraghimov, I.V., Billeter, M. and Orekhov, V.Y.(2001) J. Biomol. NMR, 21, 263–268.
Kruskal, J.B. (1977) Linear Algebra Appl., 18, 95–138.
Kruskal, J.B. (1989) In Multiway Data Analysis, Coppi, R. and Bolasco, S. (Eds.), North-Holland Elsevier Science Publishers, Amsterdam.
Nar, H., Messerschmidt, A., Huber, R., van de Kamp, M. and Canters, G.W. (1991) J. Mol. Biol.,221, 765–772.
Nilges, M., Macias, M.J., O'Donoghue, S.I. and Oschkinat, H. (1997) J. Mol. Biol., 269,408–422.
Orekhov, V.Y., Ibraghimov, I.V. and Billeter, M. (2001) J. Biomol. NMR, 20, 49–60.
Press, W.H., Teukolsky, S.A., Vetterling, W.T. and Flannery, B.P. (1992) Numerical Recipes in C, Cambridge University Press, Cambridge.
Zhang, O., Kay, L.E., Olivier, J.P. and Forman-Kay, J.D. (1994) J. Biomol. NMR, 4, 845–858.
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Gutmanas, A., Jarvoll, P., Orekhov, V.Y. et al. Three-way decomposition of a complete 3D 15N-NOESY-HSQC. J Biomol NMR 24, 191–201 (2002). https://doi.org/10.1023/A:1021609314308
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DOI: https://doi.org/10.1023/A:1021609314308