Table 1.
Statistics for data processing and model refinement of Mpro-PF-07304814 complexes.
| SARS-CoV-2 Mpro-PF-07304814 | SARS-CoV Mpro-PF-07304814 | MERS-CoV Mpro-PF-07304814 | HCoV-NL63 Mpro-PF-07304814 | |
|---|---|---|---|---|
| PDB code | 7VVP | 7WQI | 7WQJ | 7WQH |
| 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 | P212121 | P1 | P212121 | P1211 |
| a, b, c (Å) | 68.07, 102.27, 103.75 | 55.30, 61.02, 68.70 | 82.52, 92.77, 97.70 | 63.09, 82.79, 64.42 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 91.49, 101.91, 108.51 | 90.00, 90.00, 90.00 | 90.00, 109.00, 90.00 |
| Total reflections | 413,236 | 59,368 | 162,667 | 93,452 |
| Unique reflections | 49,032 | 31,785 | 19,794 | 25,391 |
| Resolution (Å) | 1.97(2.07–1.97) | 2.33(2.46–2.33) | 2.75(2.90–2.75) | 2.32(2.45–2.32) |
| R-merge (%) | 3.8(56.6) | 4.3(9.4) | 7.4(86.7) | 5.4(57.7) |
| Mean I/σ (I) | 20.6 /4.1 | 4.8 /2.5 | 9.2 /2.7 | 7.9/2.6 |
| Completeness (%) | 93.9(91.1) | 91.1(91.8) | 98.5(92.1) | 93.4(98.2) |
| Redundancy | 8.4(5.9) | 2.0(1.5) | 8.2(4.5) | 3.7(4.0) |
| Refinement | ||||
| Resolution (Å) | 34.04–1.97 | 36.15–2.33 | 67.28–2.75 | 37.02–2.32 |
| Rwork/Rfree(%) | 20.63/24.93 | 20.47/24.26 | 22.43/28.98 | 20.41/26.16 |
| Atoms | 4565 | 4531 | 4565 | 4469 |
| Mean temperature factor (Å2) | 43.0 | 39.3 | 39.5 | 44.6 |
| Bond lengths (Å) | 0.008 | 0.008 | 0.012 | 0.007 |
| Bond angles (°) | 0.943 | 0.99 | 1.05 | 0.91 |
| Preferred | 96.77 | 97.93 | 96.30 | 97.47 |
| Allowed | 3.23 | 2.07 | 3.70 | 2.53 |
| Outliers | 0 | 0 | 0 | 0 |