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Figure 6
An MD snapshot guides the multi-conformer modeling of Asp166. (a) Coordinates from ensemble refinement against experimental data, with 2Fo − Fc density (blue, 1σ isosurface) and Fo − Fc density (positive in green, negative in red, 3σ isosurface) from ensemble refinement. (b) Coordinates from the reverse-propagated final frame of the 200 kJ mol−1 nm−2 crystalline MD simulation. The MD ensemble exhibits significantly more structural heterogeneity than the ensemble from refinement, with about half of the side chains in the A conformation and half in the B conformation.

Journal logoSTRUCTURAL
BIOLOGY
ISSN: 2059-7983
Volume 79| Part 1| January 2023| Pages 50-65
https://doi.org/10.1107/S2059798322011871
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