Table 4. Structure solution and refinement.
Values in parentheses are for the outer shell.
| Structure (PDB code) | Native (4xbh) | Phosphoramidon complex (4zr5) | Thiorphan complex (5v48) |
|---|---|---|---|
| Resolution range (Å) | 39.60–2.11 (2.19–2.11) | 39.21–2.80 (2.90–2.80) | 39.47–3.00 (3.10–3.00) |
| Completeness (%) | 96.2 (81.3) | 84.4 (45.4) | 85.2 (71.7) |
| σ Cutoff | 1.35 | 1.39 | 1.37 |
| No. of reflections | |||
| Working set | 86914 | 31016 | 25886 |
| Test set | 2000 | 1987 | 2000 |
| Final R cryst | 0.166 (0.175) | 0.192 (0.255) | 0.195 (0.285) |
| Final R free | 0.211 (0.243) | 0.227 (0.297) | 0.245 (0.344) |
| Cruickshank DPI | 0.17 | 0.47 | 0.55 |
| No. of non-H atoms | |||
| Protein | 11182 | 11182 | 11182 |
| Ion | 2 | 2 | 2 |
| Ligand | 164 | 214 | 190 |
| Water | 1506 | 271 | 736 |
| Total | 12854 | 11669 | 12110 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.003 | 0.004 | 0.002 |
| Angles (°) | 0.68 | 0.90 | 0.39 |
| Average B factors (Å2) | |||
| Protein | 24.6 | 33.4 | 45.6 |
| Ion | 19.6 | 24.3 | 37.3 |
| Ligand | 48.2 | 54.5 | 67.0 |
| Water | 32.4 | 24.5 | 31.5 |
| Ramachandran plot | |||
| Most favoured (%) | 97.9 | 97.7 | 97.0 |
| Allowed (%) | 1.95 | 2.16 | 2.90 |