Table 2.
Data collection and refinement statistics
| Mpro_NB2B4 | Mpro_NB1A2 | |
|---|---|---|
| Wavelength | 0.979 | 0.979 |
| Resolution range | 33.21–2.0 (2.03–2.0) | 29.88–1.75 (1.78–1.75) |
| Space group | P 21 21 2 | P 43 21 2 |
| Unit cell | 254.6 33.5 48.7 90 90 90 | 61.7 61.7 239.0 90 90 90 |
| Unique reflections | 29,088 (1,394) | 48,189 (2,351) |
| Multiplicity | 12.1 (10.8) | 23.3 (19.0) |
| Completeness (%) | 98.6 (95.9) | 100 (100) |
| Mean I/σ(I) | 26.73 (3.28) | 20.3 (2.25) |
| Wilson B-factor(Å2) | 23.44 | 18.50 |
| R merge | 0.089(0.719) | 0.292 (2.378) |
| R meas | 0.093 (0.755) | 0.298 (2.442) |
| R pim | 0.026(0.222) | 0.060 (0.550) |
| CC1/2 | 0.997 (0.846) | 0.999 (0.930) |
| Reflections used in refinement | 28,360 | 47,780 |
| Reflections used for Rfree | 1,421 | 2,305 |
| Rwork | 0.23 | 0.19 |
| Rfree | 0.26 | 0.22 |
| No. of nonhydrogen atoms | 3,449 | 3,700 |
| RMS (bonds) (Å) | 0.004 | 0.004 |
| RMS (angles) (°) | 0.70 | 0.71 |
| Ramachandran favored (%) | 96.59 | 98.55 |
| Ramachandran allowed (%) | 3.41 | 1.45 |
| Ramachandran outliers (%) | 0.00 | 0.00 |