TABLE 1.
X-ray data-processing and refinement statistics
| Statistic | Value for the HCoV-HKU1 Mpro-N3 complexe |
|---|---|
| Data collection | |
| Wavelength (Å) | 1.0 |
| Resolution limit (Å) | 50.0-2.48 (2.62-2.48) |
| Space group | P41 |
| Cell parameters | |
| a (Å) | 91.770 |
| b (Å) | 91.770 |
| c (Å) | 187.914 |
| β (°) | 90 |
| Total no. of reflections | 510,408 |
| No. of unique reflections | 108,501 |
| Completeness (%) | 99.1 (98.64) |
| Redundancy | 5.0 (4.9) |
| Rmergea | 0.11 |
| Sigma cutoff | 0 |
| I/σ(I) | 16 (5) |
| Refinement | |
| Resolution range (Å) | 50.0-2.5 |
| Rworkb (%) | 22.9 |
| Rfree (%) | 28.5 |
| rmsdc from ideal geometry | |
| Bonds (Å) | 0.012 |
| Angles (°) | 1.59 |
| Avg B factor (Å2) | |
| Protein | 38.7 |
| Small molecule | 43.7 |
| Ramachandran plotd | |
| Favored (%) | 86.8 |
| Allowed (%) | 12.2 |
| Generously allowed (%) | 0.9 |
| Disallowed (%) | 0.1 |
a
Rmerge = Σ Ii−<I> /Σ I, where Ii is the intensity of an individual reflection and <I> is the average intensity of that reflection.
b
Rwork = Σ Fp − Fc/Σ Fp, where Fc is the calculated and Fp is the observed structure factor amplitude.
c
rmsd, root mean squares deviation.
d
Ramachandran plots were generated by using the program PROCHECK.
e
Numbers in parentheses correspond to the highest-resolution shell.