Table 2.
X-ray crystallography data collection, refinement and validation parameters and statistics
| Mpro C145S with Nirmatrelvir | |
|---|---|
| Data collection | MANACA beamline |
| Space group | P212121 |
| Cell dimensions | |
| a,b, c (Å) | 67.64, 101.96, 103.62 |
| α, β, γ (o) | 90.0, 90.0, 90.0 |
| Resolution range (Å) | 72.75 - 1.74 |
| Unique Reflections | 53189 (267) |
| Multiplicity | |
| Completeness (%) | 71.5 (3.6) |
| I/σI | 8.9 (1.4) |
| Rp.i.m. (%)a | 0.07 (0.476) |
| CC1/2b | 0.995 (0.556) |
| Refinement | |
| Rwork/Rfreec | 0.193/0.234 |
| Number of atoms | 5489 |
| Waters | 713 |
| Ligands | 70 |
| Protein residues | 4706 |
| RMS(bonds) (Å) | 0.0138 |
| RMS(angles) (o) | 1.80 |
| Ramachandran favored (%) | 96.35 |
| Ramachandran outliers (%) | 0 |
| Clashscored | 5.97 |
| Average B-factors (Ų) | 26.31 |
| Macromolecules | 24.92 |
| Ligands | 22.62 |
| Solvent | 37.23 |
| PDB code | 8EYJ |
aRp.i.m. = ∑hkl {1/[N(hkl) - 1]}1/2 x ∑j│Ii(hkl) - <(hkl)> │/ ∑hkl ∑j Ii(hkl)61.
bCC1/2 is the correlation coefficient determined by two random half data sets62.
cRwork = ∑hkl│Fo(hkl) - Fc(hkl)│/ ∑hkl Fo(hkl). Rfree was calculated for a test set of reflections (5%) omitted from the refinement.
dClashscore is the number of clashes calculated for the model per 1000 atoms53.