TABLE 4.
Crystallographic data collection and refinement statistics
| Parametera | Value for wild-type protease |
|---|---|
| Space group | P21212 |
| Unit cell dimensions (Å) | |
| a | 58.25 |
| b | 85.83 |
| c | 45.97 |
| Resolution range (Å) | 50-1.60 |
| Unique reflections | 31,128 |
| Rmerge (%) overall (final shell) | 7.1 (38.8) |
| <I>/<σ(I)> overall (final shell) | 11.0 (4.7) |
| Completeness (%) overall (final shell) | 99.7 (99.4) |
| Data range for refinement (Å) | 10-1.60 |
| Rfactor (%) | 14.7 |
| Rfree (%) | 20.8 |
| No. of solvent atoms (total occupancies) | 207.7 |
| Root-mean-square deviation from ideal | |
| Bonds (Å) | 0.009 |
| Angle distance (Å) | 0.030 |
| Average B factors (Å2) | |
| Main chain | 15.5 |
| Side chain | 19.0 |
| Inhibitor | 10.7 |
| Solvent | 28.7 |
| Residual density (max/min) (eÅ−3) | 0.38/−0.40 |
a
Rmerge, Σ|I − <I>|/Σ(I); Rfactor, Σ‖Fobs |− |Fcalc‖/Σ|Fobs|; Rfree, Rfactor calculated for 5% reference set; max/min, maximum/minimum.