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Figure 3
Crystalline dynamics as reflected in the B factors using the simulations at 250 K. (a) B factors of Cα atoms as found in our experimental lysozyme structure (Bexp, black profile) and recovered lysozyme structure (Bsim, orange profile), as well as calculated from the MD trajectories using equation (3)[link] (Br.m.s.f., cyan profile). (b, c) Correlation plots Br.m.s.f. versus Bsim and Bexp versus Bsim for Cα atoms. (d) Mean side-chain B factors Bexp, Bsim and Br.m.s.f. plotted as a function of residue number. (e, f) Correlation plots Br.m.s.f. versus Bsim and Bexp versus Bsim for mean side-chain B factors. The calculations of Br.m.s.f. used the same set of ten MD frames that was used to simulate diffraction photographs. The analogous results from 298 K simulations are shown in Supplementary Fig. S3.

IUCrJ
Volume 10| Part 1| January 2023| Pages 16-26
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522011198