Table 2. Crystallographic Data Collection and Refinement Statisticsa.
| PRWT–2 | PRL76V–2 | PRWT–3 | PRL76V–3 | PRL76V–4 | PRL76V–5 | |
|---|---|---|---|---|---|---|
| space group | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 |
| Cell Dimensions | ||||||
| a (Å) | 59.73 | 60.01 | 58.30 | 58.60 | 58.67 | 58.26 |
| b (Å) | 85.20 | 85.38 | 86.26 | 86.40 | 86.34 | 86.05 |
| c (Å) | 46.27 | 46.43 | 46.01 | 46.16 | 46.00 | 46.25 |
| resolution range (Å) | 50.00–1.26 | 50.00–1.36 | 50.00–1.20 | 50.00–1.47 | 50.00–1.75 | 50.00–1.31 |
| unique reflections | 64 844 | 47 855 | 71 617 | 38 910 | 24 343 | 55 212 |
| redundancy | 3.9 (3.2) | 6.1 (2.4) | 5.2 (3.2) | 4.0 (3.7) | 4.8 (4.9) | 4.4 (1.8) |
| completeness | 98.9 (92.0) | 91.9 (53.9) | 97.6 (85.4) | 99.6 (98.9) | 100.0 (100.0) | 96.0 (77.6) |
| I/sigma | 13.7 (2.1) | 30.8 (3.3) | 15.9 (2.0) | 11.5 (3.4) | 21.7 (4.2) | 13.3 (2.1) |
| Rsym (%) | 6.7 (49.5) | 4.4 (31.0) | 9.7 (44.4) | 8.8 (49.9) | 6.6 (40.5) | 8.7 (45.4) |
| refinement resolution range (Å) | 50.00–1.26 | 50.00–1.36 | 50.00–1.20 | 50.00–1.47 | 50.00–1.75 | 50.00–1.31 |
| R (%) | 17.3 | 15.1 | 15.4 | 16.3 | 19.8 | 15.8 |
| Rfree (%) | 20.8 | 19.6 | 18.7 | 21.4 | 24.3 | 20.5 |
| number of solvent molecules | 195 | 280 | 217 | 153 | 161 | 197 |
| Average B-Factor (Å2) | ||||||
| main chain | 15.6 | 14.2 | 12.5 | 14.5 | 16.1 | 21.2 |
| side chain | 21.9 | 19.7 | 17.2 | 20.7 | 22.3 | 26.7 |
| inhibitor | 12.9 | 15.8 | 13.4 | 16.9 | 11.0 | 18.1 |
| solvent | 26.0 | 26.5 | 25.6 | 32.5 | 26.6 | 32.3 |
| rms Deviation from Ideality | ||||||
| bond length (Å) | 0.012 | 0.011 | 0.014 | 0.010 | 0.006 | 0.012 |
| angles (Å) | 0.030 | 0.028 | 0.034 | 0.029 | 0.023 | 0.032 |
a
Values in parentheses are given for the highest resolution shell.