TABLE 1.
Data collection and refinement statistics
| Parametera | Value(s) forb: |
|
|---|---|---|
| WT 3Cpro–NK-1.8k | N69S 3Cpro–NK-1.8k | |
| Data collection statistics | ||
| Space group | P21 | P21 |
| Unit cell dimensions | ||
| a, b, c (Å) | 95.0, 70.7, 94.9 | 94.5, 70.9, 94.9 |
| α, β, γ (°) | 90, 118.2, 90 | 90, 118.2, 90 |
| Wavelength (Å) | 1.5418 | 1.5418 |
| Resolution (Å) | 50.00 (2.64)–2.60 | 50.00 (3.34)–3.20 |
| No. of all reflections | 126,147 (6,298) | 55,551 (2,236) |
| No. of unique reflections | 34,176 (1,702) | 17,977 (860) |
| Completeness (%) | 100.0 (100.0) | 97.6 (93.9) |
| Average I/σI | 10.1 (2.0) | 9.2 (2.1) |
| Rmerge (%) | 9.7 (59.0) | 18.1 (64.4) |
| Refinement statistics | ||
| No. of reflections used (σF > 0) | 32,910 | 15,670 |
| Resolution range (Å) | 50.00–2.60 | 50.00–3.20 |
| Rwork/Rfree (%) | 19.6/32.7 | 22.5/26.7 |
| RMSD | ||
| Bond distance (Å) | 0.009 | 0.010 |
| Bond angle (°) | 1.007 | 1.236 |
| Avg B-factor | ||
| Protein | 38.7 | 48.1 |
| Compound | 45.2 | 57.3 |
| Ramachandran plot (%) | ||
| Allowed region | 99.1 | 96.3 |
| Additionally allowed region | 0.9 | 3.5 |
| Disallowed region | 0 | 0.2 |
a
I, intensity of a reflection; F, structure factor.
b
Numbers in parentheses are the corresponding values for the highest-resolution shell.