Improved chemistry restraints for crystallographic refinement by integrating the Amber force field into Phenix

Moriarty, N.W.; Janowski, P.A.; Swails, J.M.; Nguyen, H.; Richardson, J.S.; Case, D.A.; Adams, P.D.

doi:10.1107/S2059798319015134

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 9
Two misoriented peptides in PDB entry 1xgo, flagged by Ramachandran and CaBLAM outliers (magenta outlines on the CO virtual dihedrals). (a) Residues 86–91 in the deposited structure with PDB code 1xgo. (b) CDL/E&H result, with unchanged conformation and outliers. (c) Amber result, with several peptide orientations changed by modest amounts (red spheres on CO), removing the backbone outliers and very closely matching the conformation for PDB entry 1xgs shown in (d).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 76| Part 1| January 2020| Pages 51-62

https://doi.org/10.1107/S2059798319015134

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