Table 2. X-ray Data Collection and Refinement Statistics for ALDH3A1 Bound to CB7.
| data collection | ALDH3A1 (CB7 cocrystal) |
|---|---|
| space group | P21 |
| cell dimensions | |
| a (Å) | 95.2 |
| b (Å) | 90.9 |
| c (Å) | 117.9 |
| β (deg) | 112.4 |
| resolution (Å) | 108.96–1.95 |
| Rmerge | 0.072 (0.35) |
| I/σI | 10.9 (4.5) |
| completeness (%) | 96.3 |
| redundancy | 2.8 |
| Refinement | |
| resolution (Å) | 108.96–1.95 |
| no. of reflections | 125475 |
| Rwork/Rfree | 0.21/0.25 |
| no. of atoms | |
| protein | 14073 |
| ligand/ion | 267 |
| water | 979 |
| average B-factors | |
| protein | 30.4 |
| coenzyme | 33.9 |
| ligand (CB7) | 34.2 |
| water | 33.6 |
| rmsd bond (deg) | 1.07 |
| rmsd bond length (Å) | 0.005 |