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Reweighted atomic densities to represent ensembles of NMR structures*

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Abstract

A reweighted atomic probability density is introduced as a means of representing ensembles of NMR structures in a simple, concise and informative manner. This density is shown to give a better visual representation of molecular structure information than an unweighted density, and should provide a useful interactive graphics tool during the course of iterative NMR structure refinement. The approach is illustrated using several examples.

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References

  • Bonvin, A.M.J.J. and Brünger, A.T. (1995) J. Mol. Biol., 250, 90–93.

    Google Scholar 

  • Braddock, D.T., Baber, J.L., Levens, D. and Clore, G.M. (2002) EMBO J., 21, 3476–3480.

    Google Scholar 

  • Cai, M.L., Huang, Y., Ghirlando, R., Wilson, K.L., Craigie, R. and Clore, G.M. (2001) EMBO J., 20, 4399–4407.

    Google Scholar 

  • Clore, G.M. and Gronenborn, A.M. (1989) CRC Crit. Rev. Biochem. Molec. Biol., 24, 479–564.

    Google Scholar 

  • Clore, G.M. and Gronenborn, A.M. (1991) Science, 252, 1390–1399.

    Google Scholar 

  • Clore, G.M. and Kuszweski, J. (2002) J. Am. Chem. Soc., 124, 2866–2867.

    Google Scholar 

  • Clore, G.M., Brunger, A.T., Karplus, M. and Gronenborn, A.M. (1986) J. Mol. Biol., 191, 523–551.

    Google Scholar 

  • DeLano, W.L. and Brünger, A.T. (1994) Proteins Struct. Funct. Genet., 20, 105–123.

    Google Scholar 

  • Doreleijers J.F., Vriend G., Raves M.L. and Kaptein, R. (1999) Proteins: Struct. Funct. Genet., 37, 404–416.

    Google Scholar 

  • Howe, P.W.A. (2001) J. Biomol. NMR, 20, 61–70.

    Google Scholar 

  • Humphrey, W., Dalke, A. and Schulten, K. (1996) J. Mol. Graphics, 14, 33–38; available online at http://www.ks.uiuc.edu/Research/vmd/

    Google Scholar 

  • Jones T.A., Zou J.Y., Cowan S.W. et al. (1991) Acta Crystallogr., A47, 110–119.

    Google Scholar 

  • Nilges, M., Clore, G.M. and Gronenborn, A.M. (1988) FEBS Lett., 229, 317–324.

    Google Scholar 

  • Schwieters, C.D. and Clore, G.M. (2001) J. Magn. Reson., 149, 239–244; available online at http://vmd-xplor.cit.nih.gov/

    Google Scholar 

  • Sutcliffe, M.J. (1993) Protein Sci., 2, 936–944.

    Google Scholar 

  • Wüthrich, K. (1986) NMR of Proteins and Nucleic Acids, Wiley, New York, NY.

    Google Scholar 

Download references

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Authors and Affiliations

  1. Computational Bioscience and Engineering Laboratory, Center for Information Technology, National Institutes of Health, Building 12A, Bethesda, MD, 20892-5624, U.S.A.

    Charles D. Schwieters

  2. Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD, 20892-0510, U.S.A.

    G. Marius Clore

Authors
  1. Charles D. Schwieters
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  2. G. Marius Clore
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Schwieters, C.D., Clore, G.M. Reweighted atomic densities to represent ensembles of NMR structures* . J Biomol NMR 23, 221–225 (2002). https://doi.org/10.1023/A:1019875223132

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  • DOI: https://doi.org/10.1023/A:1019875223132

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