Table 2.
Crystallographic Statistics for PR Mutants in Complex with Inhibitor 1.
| Inhibitor 1 complex | PRR8Q | PRD30N | PRI50V | PRI54M | PRV82A |
|---|---|---|---|---|---|
| Space group | P21212 | P21212 | P21212 | P21212 | P21212 |
| Unit cell dimensions: (Å) | |||||
| a | 58.37 | 58.72 | 58.59 | 58.78 | 58.61 |
| b | 85.96 | 86.24 | 85.95 | 85.84 | 86.15 |
| c | 46.18 | 45.90 | 46.07 | 46.02 | 46.33 |
| Resolution range (Å) | 50.0-1.46 | 50.0-1.49 | 50.0-1.22 | 50.0-1.06 | 50.0-1.29 |
| Unique reflections | 40,949 | 37,721 | 64,041 | 103,379 | 59, 015 |
| Rmerge (%) overall (final shell) | 5.3 (49.7) | 6.2 (42.1) | 5.3 (47.4) | 6.3 (56.8) | 5.6 (40.7) |
| I/σ(I) overall (final shell) | 30.8 (2.6) | 25.5 (2.1) | 31 (2.1) | 26.7 (2.1) | 18.9 (2.2) |
| Completeness (%) overall (final shell) | 99.2 (94.8) | 97.0 (76.3) | 91.5(65.4) | 97.4 (85.6) | 99.0 (92.7) |
| Data range for refinement (Å) | 10-1.46 | 10-1.49 | 10-1.22 | 10-1.06 | 10-1.29 |
| R (%) | 15.8 | 15.6 | 16.5 | 14.9 | 16.3 |
| Rfree (%) | 21.0 | 21.4 | 20.3 | 17.8 | 20.9 |
| No. of solvent atoms (total occupancies) | 175(170.5) | 189 (144.2) | 251(237.6) | 248(234.5) | 182(179.0) |
| RMS deviation from ideality | |||||
| Bonds(Å) | 0.010 | 0.010 | 0.014 | 0.016 | 0.012 |
| Angle distance (Å) | 0.029 | 0.030 | 0.034 | 0.038 | 0.031 |
| Average B-factors (Å2) | |||||
| Main-chain atoms | 15.0 | 17.5 | 12.9 | 12.6 | 13.0 |
| Side-chain atoms | 21.1 | 24.1 | 19.6 | 19.1 | 19.8 |
| Solvent | 31.6 | 33.7 | 30.8 | 28.8 | 30.5 |
| Inhibitor | 22.6 | 25.3 | 19.5 | 17.1 | 19.3 |
| Relative Occupancy of 1 | 0.55/0.45 | 0.55/0.45 | 0.7/0.3 | 0.53/0.47 | 0.6/0.4 |