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International
Tables for Crystallography Volume F Crystallography of biological macromolecules Edited by M. G. Rossman and E. Arnold © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. F. ch. 18.1, p. 373
Section 18.1.9.1. Examination of outliers in the model
a
San Diego Supercomputer Center 0505, University of California at San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0505, USA, and bStructural, Analytical and Medicinal Chemistry, Pharmacia & Upjohn, Inc., Kalamazoo, MI 49001-0119, USA |
Refinement-program output listings will normally provide some information on atoms that are showing non-standard bond lengths, bond angles or B factors. In addition, there is other software which can help identify non-standard or unusual geometry, such as PROCHECK (Laskowski et al., 1993![[link]](/graphics/greenarr.gif)
) and WHAT IF (Vriend, 1990). These are very useful in identifying questionable regions of structure but should not be completely relied on to identify errors or how the molecular models may be improved. Overall, the constraints in the model must be satisfied exactly, and the restraints should have a statistically reasonable distribution of deviations from the ideal values.
References
Laskowski, R. A., MacArthur, M. W., Moss, D. S. & Thornton, J. M. (1993). PROCHECK: a program to check the stereochemical quality of protein structures. J. Appl. Cryst. 26, 283–291.Google Scholar
Vriend, G. (1990). WHAT IF: a molecular modeling and drug design program. J. Mol. Graphics, 8, 52–56.Google Scholar
