Table 1. Data collection and refinement statistics.
| ligand-free DPP7 @ 2.0 Å | ligand-free DPP7 @ 2.2 Å | complex | |
| Data collection | |||
| Beamline | IMCA 17-ID | APS 19-ID | FR-E (Rigaku) |
| Wavelength (Å) | 0.9798 | 0.9794 | 1.5418 |
| Unit cell | a = 61.08 Å | a = 80.22 Å | a = 80.55 Å |
| b = 96.44 Å | b = 130.22 Å | b = 130.50 Å | |
| c = 192.13 Å | c = 124.44 Å | c = 125.07 Å | |
| β = 102.4° | β = 102.3° | ||
| Space group | P212121 | P21 | P21 |
| Matthews coefficient | 2.56 | 3.05 | 3.09 |
| Crystal solvent % | 52 | 60 | 60 |
| Resolution range (Å)* | 500-2.0 (2.10-2.00) | 50-2.2 (2.22-2.20) | 20.0-2.45 (2.51-2.45) |
| Completeness (%) | 98.87 (96.78) | 100.0 (99.9) | 99.5 (99.7) |
| Redundancy | 6.2 (5.1) | 9.8 (8.9) | 3.3(3.1) |
| Rsym | 0.079 (0.475) | 0.111 (0.688) | 0.117 (0.793) |
| Rpim | 0.027 (0.294) | 0.040 (0.213) | |
| Rrim | 0.072 (0.635) | 0.129 (0.685) | |
| I/σI | 66.3 (3.2) | 25.9 (3.3) | 10.4 (2.1) |
| Unique reflections | 72861 | 127772 | 92014 |
| Refinement | |||
| R/Rfree | 0.206/0.236 | 0.180/0.222 | 0.221/0.260 |
| r.m.s.-deviations | |||
| bond length (Å) | 0.009 | 0.007 | 0.010 |
| bond angle (°) | 1.142 | 0.85 | 1.07 |
| Number of atoms | |||
| protein | 6981 | 14198 | 13833 |
| ligand | - | - | 52 |
| water | 411 | 946 | 248 |
| Average B-factors (Å2) | |||
| protein | 32.67 | 32.90 | 41.62 |
| ligand | - | - | 36.29 |
| water | 35.15 | 38.03 | 34.79 |
*
Values for the highest resolution shell are given in parentheses.