Table 1.
X-ray data-processing and refinement statistics.
| Statistics | Value for the Porcine deltacoronavirus (PDCoV) main protease (Mpro)-N3 Complex |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.97923 |
| Resolution limit (Å) | 50.00–2.60 (2.64–2.60) |
| Space group | P61 |
| Cell parameters | |
| a (Å) | 122.29 |
| b (Å) | 122.29 |
| c (Å) | 289.75 |
| α, β, γ (°) | 90, 90, 120 |
| Total no. of reflections | 75,173 (3733) |
| No. of unique reflections | 74,737 (7392) |
| Completeness (%) | 99.6 (99.3) |
| Redundancy | 20.5 (20.3) |
| Rmerge (%) | 17.2 (>100) |
| Sigma cutoff | 0 |
| I/σ(I) | 12.4 (1.1) |
| Refinement | |
| Resolution range (Å) | 49.74–2.60 |
| Rwork (%) | 19.21 |
| Rfree a (%) | 24.14 |
| No. atoms | |
| Protein | 14,122 |
| Water | 461 |
| Ligands | 294 |
| B-factors (Å2) | |
| Protein | 57.29 |
| Water | 47.07 |
| Ligands | 69.01 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.72 |
| Ramachandran | |
| Favored (%) | 96.05 |
| Allowed (%) | 3.95 |
| Outliers (%) | 0.00 |
aRfree was calculated with 5% of the reflection data. Refinement statistics were calculated with the table one utility of PHENIX.