On the complexity of Engh and Huber refinement restraints: the angle tau as example.
SourceActa Crystallographica Section D-Biological Crystallography, 66, Pt 12, (2010), pp. 1341-1350
1 december 2010
Article / Letter to editor
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Acta Crystallographica Section D-Biological Crystallography
iss. Pt 12
SubjectBioinformatics; NCMLS 6: Genetics and epigenetic pathways of disease; NCMLS 7: Chemical and physical biology
The Engh and Huber parameters for bond lengths and bond angles have been used uncontested in macromolecular structure refinement from 1991 until very recently, despite critical discussion of their ubiquitous validity by many authors. An extensive analysis of the backbone angle tau (N-C(alpha)-C) illustrates that the Engh and Huber parameters can indeed be improved and a recent study [Tronrud et al. (2010), Acta Cryst. D66, 834-842] confirms these ideas. However, the present study of tau shows that improving the Engh and Huber parameters will be considerably more complex than simply making the parameters a function of the backbone varphi, psi angles. Many other aspects, such as the cooperativity of hydrogen bonds, the bending of secondary-structure elements and a series of biophysical aspects of the 20 amino-acid types, will also need to be taken into account. Different sets of Engh and Huber parameters will be needed for conceptually different refinement programs.
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