Table 1.
Data collection and refinement statistics.
| Data | Value for the Mpro-L284F-ΔS46A47 + N3 complex |
|---|---|
| Data collection | |
| Wavelength (Å) | 0.97854 |
| Space group | C2 |
| a, b, c (Å) | 167.8, 64.0, 118.0 |
| α, β, γ (°) | 90.0, 126.0, 90.0 |
| Resolution range (Å) | 50.0–2.65 (2.70–2.65)a |
| Total No. of reflections | 98,145 |
| No. of unique reflections | 29,741 |
| Completeness (%) | 99.7 (99.5) |
| Redundancy | 3.3 (3.0) |
| 〈 I/σ(I)〉 | 15.2 (2.1) |
| Rmerge (%) | 7.1 (43.0) |
| Refinement | |
| Resolution range (Å) | 33.95–2.65 (2.74–2.65) |
| No. of unique reflections (working set) | 29707 (2855) |
| No. of unique reflections (test) | 1502 (136) |
| Rwork (%) | 22.5 (29.0) |
| Rfree (%) | 26.8 (35.7) |
| Number of non-hydrogen atoms | 7002 |
| Protein | 6844 |
| Water | 11 |
| Ligand | 147 |
| B-factors | 65.8 |
| Protein | 61.1 |
| Water | 55.2 |
| Ligand/ion | 72.9 |
| RMSDs | |
| Bonds lengths (Å) | 0.004 |
| Bond angles (°) | 0.77 |
| Ramachandran favored (%) | 93.8 |
| Ramachandran allowed (%) | 6.2 |
| Ramachandran outliers (%) | 0.0 |
a
Numbers in the brackets are for the highest resolution shell (the same below).