TABLE 1.
Statistics for data processing and model refinement of Mpro-PF-07321332
| Parameter | SARS-CoV-2 Mpro-PF-07321332 (cocrystal) | SARS-CoV-2 Mpro-PF-07321332 (soaking) | SARS-CoV Mpro-PF-07321332 (soaking) | MERS-CoV Mpro-PF-07321332 (soaking) |
|---|---|---|---|---|
| PDB code | 7VLP | 7VLQ | 7VLO | 7VTC |
| Data collection | ||||
| Synchrotron | SSRF | SSRF | SSRF | SSRF |
| Beam line | BL17U1 | BL17U1 | BL17U1 | BL17U1 |
| Wavelength (Å) | 0.97918 | 0.97918 | 0.97918 | 0.97918 |
| Space group | P1211 | P212121 | P1 | P212121 |
| a,b,c (Å) | 55.48, 98.70, 59.42 | 67.85, 102.02, 103.27 | 55.46, 60.46, 68.14 | 83.42, 93.24, 97.58 |
| α,β,γ (°) | 90.00, 108.72, 90.00 | 90.00, 90.00, 90.00 | 91.92, 102.42, 108.77 | 91.00, 90.00, 90.00 |
| Total reflections | 612,117 | 399,180 | 157,101 | 136,239 |
| Unique reflections | 94,054 | 51,490 | 50,908 | 23,783 |
| Resolution (Å) | 1.50 (1.58–1.50) | 1.94 (2.04–1.94) | 2.02 (2.13–2.02) | 2.54 (2.68–2.54) |
| R-merge (%) | 3.5 (55.6) | 3.4 (68.1) | 2.6 (24.3) | 4.8 (122.8) |
| Mean I/σ (I) | 15.0/2.7 | 15.3/2.7 | 9.8/2.7 | 11.6/2.1 |
| Completeness (%) | 97.7 (100.0) | 95.5 (100.0) | 95.7 (96.1) | 92.0 (99.5) |
| Redundancy | 6.5 (5.8) | 7.8 (5.3) | 3.1 (2.8) | 5.7 (5.7) |
| Refinement | ||||
| Resolution (Å) | 33.43–1.50 | 51.64–1.94 | 30.08–2.02 | 48.79–2.54 |
| Rwork/Rfree (%) | 19.47/21.92 | 20.15/23.07 | 20.37/23.52 | 19.62/24.62 |
| Atoms | 5175 | 4,724 | 4,565 | 4,587 |
| Mean temp factor (Å2) | 23.3 | 26.8 | 43.0 | 47.7 |
| Bond lengths (Å) | 0.006 | 0.007 | 0.008 | 0.009 |
| Bond angles (°) | 0.95 | 0.95 | 1.09 | 1.15 |
| Preferred | 97.83 | 97.47 | 96.12 | 96.28 |
| Allowed | 2.17 | 2.53 | 3.54 | 3.55 |
| Outliers | 0 | 0 | 0.34 | 0.17 |