Table 2. Structure solution and refinement of BhDapB (PBD entry 3ijp).
Values in parentheses are for the outer shell.
| Resolution range (Å) | 20.00–2.30 (2.36–2.30) |
| Completeness (%) | 99.8 (100) |
| σ Cutoff | F > 0.000σ(F) |
| No. of reflections, working set | 48322 (3311) |
| No. of reflections, test set | 2444 (164) |
| Final R cryst | 0.177 (0.26) |
| Final R free | 0.208 (0.294) |
| No. of non-H atoms | |
| Protein | 3984 |
| Ligand | 56 |
| Water | 478 |
| Total | 4518 |
| R.m.s. deviations | |
| Bonds (Å) | 0.018 |
| Angles (°) | 1.589 |
| Average B factors (Å2) | |
| Protein | 23.19 |
| Ligand | 17.92 |
| Water | 33.9 |
| Ramachandran plot | |
| Most favored (%) | 95.8 |
| Outliers (%) | 0 |