Table 2.
Crystallographic Data Collection and Refinement Statistics
| Complexes | G86A-DMP | G86A-DRV | G86S-DRV |
|---|---|---|---|
| Space group | P21212 | P21212 | P21212 |
| Unit cell dimensions: (Å) | |||
| a | 58.07 | 58.33 | 58.36 |
| b | 86.36 | 86.43 | 86.15 |
| c | 45.59 | 46.20 | 46.37 |
| Resolution range (Å) | 50-1.8 | 50-1.6 | 50-1.8 |
| Unique reflections | 22278 | 31701 | 22187 |
| Rmerge (%) overall (final shell) | 9.5 (25.4) | 13.2 (47.4) | 11.8 (35.2) |
| I/σ overall (final shell) | 14.0 (3) | 10.7 (3) | 9.6 (3) |
| Completeness (%) overall (final shell) | 89.5 (53.2) | 95.4 (87.3) | 98.4 (94.8) |
| Data range for refinement (Å) | 10-1.8 | 10-1.6 | 10-1.8 |
| R (%) | 22.0 | 18.6 | 22.3 |
| Rfree (%) | 28.9 | 25.6 | 27.2 |
| No. of solvent atoms (total occupancies) | 68 | 102.8 | 130 |
| RMS deviation from ideality | |||
| Bonds (Å) | 0.006 | 0.009 | 0.005 |
| Angle distance (Å) | 0.023 | 0.029 | 0.023 |
| Average B-factors (Å2) | |||
| Main-chain atoms | 23.4 | 20.5 | 19.1 |
| Side-chain atoms | 31.5 | 27.2 | 23.4 |
| Inhibitor | 25.5 | 19.5 | 17.4 |
| Solvent | 29.9 | 33.0 | 29.0 |
| Occupancies for alternate conformations of darunavir (%) | 100 | 67/33 | 60/40 |