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Figure 4
Backbone structural variability of ensemble models along the Mpro sequence as a function of tem­per­ature. (a) RMSF of the backbone Cα-atom positions is plotted versus residue number for each of the different structures in our multitem­per­ature series (colors in legend). RMSF spikes at the N-terminus, C-terminus, and β-turn 153–157 (in contact with the C-terminus) in the ensemble models are truncated in this plot, and should be inter­preted with caution. (b)–(e) Backbone structures from ensemble refinement are shown for regions coinciding with tem­per­ature-dependent RMSF peaks. The refined single structure is shown as a cartoon, while atoms in the backbone of ensemble models are shown as lines.

IUCrJ
Volume 9| Part 5| September 2022| Pages 682-694
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522007497