Table 2.
Crystallographic Data Collection and Refinement Statistics
| Protease | PRL76V | PRL76V |
|---|---|---|
|
| ||
| Inhibitor | DRV | SQV |
|
| ||
| Space group | P21212 | P21212 |
|
| ||
| Unit cell dimensions (Å) | ||
| a | 58.32 | 58.84 |
| b | 86.33 | 86.17 |
| C | 45.98 | 46.24 |
|
| ||
| Resolution range (Å) | 50–1.46 | 50–1.45 |
|
| ||
| Unique reflections | 37895 | 38308 |
|
| ||
| Rmerge (%) overall (final shell) | 5.2% (49.2%) | 6.4% (48.0%) |
|
| ||
| <I/sigma> overall (final shell) | 34.9 (2.1) | 27.3 (2.2) |
|
| ||
| Data range for refinement (Å) | 10–1.46 | 10–1.45 |
|
| ||
| Completeness (%) overall (final shell) | 91.9% (54.9%) | 90.1% (56.4%) |
|
| ||
| Rwork | 0.1404 | 0.1449 |
|
| ||
| Rfree | 0.1891 | 0.1971 |
|
| ||
| No. of solvent (total occupancies) | 278 (209.9) | 191 (151.7) |
|
| ||
| RMS Deviation from Ideality | ||
|
| ||
| bonds (Å) | 0.011 | 0.011 |
|
| ||
| angle distance (Å) | 0.032 | 0.029 |
|
| ||
| Average B-factors (Å2) | ||
| main-chain atoms | 14.1 | 18.9 |
| side-chain atoms | 19.6 | 23.9 |
| inhibitor | 10.9 | 15.4 |
| Solvent | 28.1 | 36.8 |
|
| ||
| Relative occupancy of inhibitor | 0.64/0.36 | 0.73/0.27 |