Figure 3.

Residue fluctuations for the SARS-CoV M^pro. (a) and (b) Atomic fluctuations of (a) chain A and (b) chain B over the 10 ns equilibrium simulation at pH 6.0. (c) and (d) Mean atomic deviations (〈r〉 values) computed from the experimentally derived B factors using the equation $〈\Delta r_i^2〉=3B_i/(8{\mathrm{\pi }}^2)$, for (c) chain A and (d) chain B in the SARS-CoV M^pro monoclinic crystal structure (1UJ1.pdb); the corresponding values derived from the new crystal structures are shown in (d) for the tetragonal form (red) and the orthorhombic form (green). (e) and (f) RMSD for (e) monomer A and (f) monomer B for five independent monoclinic crystal structures of SARS-CoV M^pro at pH 6.0, fitted to 1UJ1.pdb, and colored black, yellow, cyan, blue and magenta, respectively. The values for the new crystal structures are shown in (f) for the tetragonal form (red) and the orthorhombic form (green).