Table 2.
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 |