Deviations from standard atomic volumes as a quality measure for protein crystal structures.

  title={Deviations from standard atomic volumes as a quality measure for protein crystal structures.},
  author={Jeffrey S. Pontius and Jean Richelle and Shoshana J. Wodak},
  journal={Journal of molecular biology},
  volume={264 1},
Standard ranges of atomic and residue volumes are computed in 64 highly resolved and well-refined protein crystal structures using the classical Voronoi procedure. Deviations of the atomic volumes from the standard values, evaluated as the volume Z-scores, are used to assess the quality of protein crystal structures. To score a structure globally, we compute the volume Z-score root mean square deviation (Z-score rms), which measures the average magnitude of the volume irregularities in the… CONTINUE READING
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