Insights into equilibrium dynamics of proteins from comparison of NMR and X-ray data with computational predictions

Structure. 2007 Jun;15(6):741-9. doi: 10.1016/j.str.2007.04.014.

Abstract

For a representative set of 64 nonhomologous proteins, each containing a structure solved by NMR and X-ray crystallography, we analyzed the variations in atomic coordinates between NMR models, the temperature (B) factors measured by X-ray crystallography, and the fluctuation dynamics predicted by the Gaussian network model (GNM). The NMR and X-ray data exhibited a correlation of 0.49. The GNM results, on the other hand, yielded a correlation of 0.59 with X-ray data and a distinctively better correlation (0.75) with NMR data. The higher correlation between GNM and NMR data, compared to that between GNM and X-ray B factors, is shown to arise from the differences in the spectrum of modes accessible in solution and in the crystal environment. Mainly, large-amplitude motions sampled in solution are restricted, if not inaccessible, in the crystalline environment of X-rays. Combined GNM and NMR analysis emerges as a useful tool for assessing protein dynamics.

Publication types

  • Comparative Study
  • Research Support, N.I.H., Extramural

MeSH terms

  • Amino Acid Sequence
  • Computational Biology*
  • Crystallography, X-Ray*
  • Databases, Protein
  • Models, Chemical
  • Molecular Sequence Data
  • Nuclear Magnetic Resonance, Biomolecular*
  • Protein Conformation
  • Proteins / chemistry*
  • Sequence Homology, Amino Acid
  • Temperature
  • Thermodynamics

Substances

  • Proteins