TABLE 1.
Crystallographic statistics
| CYP46A1 complex | R,S-BIC |
|---|---|
| PDB code | 4FIA |
| Space group | I4122 |
| Unit cell dimensions (Å) | 121.1 121.1 142.3 |
| Molecules per asymmetric unit | 1 |
| Solvent content | 52.9% |
| Data | |
| Total observations > 0σF | 197,160 |
| Unique reflections > 0σF | 30,829 |
| Redundancy | 6.4 |
| Completeness | 99.3% |
| Resolution (last shell) (Å) | 2.21–2.10 |
| <I/ σI> all data (last shell) | 10.2 (1.3) |
| Rmerge all data (last shell) | 0.052 (0.584) |
| Refinement | |
| R-factor | 0.208 |
| Rfree | 0.253 |
| Reflections used | 29,263 |
| Test set | 1,557 (5.1%) |
| Root mean square deviation from ideality | |
| Bond lengths (Å) | 0.012 |
| Bond angles (deg.) | 1.25 |
| Ramachandran plot | |
| Favored regions | 98.1% |
| Allowed regions | 100.0% |
| Model | Residues/average B (Å2) |
| Protein | 426 (48.4) |
| Heme | 1 (30.0) |
| R-BIC | 1 (64.0) |
| S-BIC | 1 (62.2) |
| H2O molecules | 135 (54.3) |