xia2.multiplex: a multi-crystal data-analysis pipeline

Gildea, R.J.; Beilsten-Edmands, J.; Axford, D.; Horrell, S.; Aller, P.; Sandy, J.; Sanchez-Weatherby, J.; Owen, C.D.; Lukacik, P.; Strain-Damerell, C.; Owen, R.L.; Walsh, M.A.; Winter, G.

doi:10.1107/S2059798322004399

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 8
Views of the active site of SARS-CoV-2 M^pro in complex with ABT-957 (a) under cryogenic conditions (Redhead et al., 2021

) and (b) at room temperature. Contours for the ligand density are drawn at 3σ. (c, d) Two slightly displaced views of the active site of SARS-CoV-2 M^pro in complex with ABT-957 to show the conformational differences observed, particularly for the oxopyrrolidine and benzyl moieties of ABT-957 when bound to M^pro, at cryo temperature (cyan) and room temperature (green). The structures were superimposed using PyMOL (Schrödinger)

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 6| June 2022| Pages 752-769

https://doi.org/10.1107/S2059798322004399

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