In situ ligand restraints from quantum-mechanical methods

Liebschner, D.; Moriarty, N.W.; Poon, B.K.; Adams, P.D.

doi:10.1107/S2059798323000025

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 10
Superposition of the idealized EYW structures from GeoStd (orange) and QMR (teal) restraints. (a) Entire molecule; superposition based on the alkane group. (b) Close-up of the pyrrolidine ring; superposition based on the N12, C1 and H1 atoms.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 79| Part 2| February 2023| Pages 100-110

https://doi.org/10.1107/S2059798323000025

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