Table 1. Crystallographic parameters for DPP8–1G244 and DPP8–SLRFLFEGQRIADNH liganded structures.
Unless stated otherwise, values in parentheses correspond to the highest-resolution shell. The cell dimensions for a non-soaked C2221 crystal are 161.2, 252.2, 261.2 Å, 0.4% greater than those after treatment.
| DPP8–1G244 | DPP8–SLRFLFEGQRIADNH | |
|---|---|---|
| PDB code | 6trx | 6trw |
| Data collection | ||
| Space group | C2221 | C2221 |
| Resolution (Å) | 44.38–3.20 (3.28–3.20) | 49.16–3.00 (3.08–3.00) |
| Cell dimensions | ||
| a, b, c (Å) | 163.96, 246.29, 261.80 | 163.00, 245.26, 261.42 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| R meas (%) | 15.6 (150) | 9.7 (135.1) |
| CC1/2 (%) | 99.8 (79.9) | 99.9 (71.0) |
| I/σ(I) | 14.51 (2.05) | 20.41 (1.99) |
| Completeness (%) | 99.9 (100.0) | 99.9 (100.0) |
| Redundancy | 8.33 (8.56) | 8.42 (8.52) |
| Mosaicity (°) | 0.232† | 0.127† |
| Total observations | 726 516 | 880 465 |
| Total unique observations | 87 206 | 104 482 |
| Refinement | ||
| R cryst/R free (%) | 19.67/23.79 | 19.30/22.63 |
| No. of reflections | 82 845 (4361)‡ | 99 257 (5225)‡ |
| RMSD bond length (Å) | 0.007 | 0.007 |
| RMSD bond angle (°) | 1.184 | 1.133 |
| No. of atoms | 20 800 | 20 730 |
| Average B factor (Å2) | 99.14 | 91.04 |
| Ramachandran plot (%) | ||
| Preferred region | 94.10 | 94.75 |
| Allowed region | 5.11 | 4.45 |
†
Mosaicity values are similar to those observed in unbound crystals (0.141°).
‡
Values in parentheses correspond to free R value test set (5%).