Model validation: local diagnosis, correction and when to quit

Richardson, J.S.; Williams, C.J.; Hintze, B.J.; Chen, V.B.; Prisant, M.G.; Videau, L.L.; Richardson, D.C.

doi:10.1107/S2059798317009834

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 7
(a) An easy outlier correction. The methyl of Mse351 in PDB entry 1j58, as deposited, shows several bad clashes and the side chain is a rotamer outlier. The favorable mmm rotamer fixes both problems. (b) The backrub motion, shown as a schematic of the small-amplitude backrub rotation around the C^α i − 1 to i + 1 axis with leverage on the C^α—C^β direction and on side-chain contacts, and an example of alternate conformations in Ile47 of the 1n9b β-sheet, where the backrub shift allows good packing in two distinct rotamers.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 74| Part 2| February 2018| Pages 132-142

https://doi.org/10.1107/S2059798317009834

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