Crystallographic data collection and refinement statistics for CYP17A1 with nonsteroidal inhibitors orteronel and (S)-seviteronel
| CYP17A1/Racemic Orteronel | CYP17A1/(S)-seviteronel | |
|---|---|---|
| Data Collection | ||
| Beamline | SSRL 7-1 | SSRL 12-2 |
| Space Group | P212121 | P212121 |
| Cell Dimensions (Å) | 90.17, 153.20, 168.12 | 90.95, 153.50, 169.04 |
| Molecules/asymmetric unit | 4 | 4 |
| Resolution (Å)a | 39.28–2.20 (2.32–2.20) | 39.44–3.10 (3.27–3.10) |
| Total reflectionsa | 871,993 (125,334) | 142,288 (20,014) |
| Unique reflectionsa | 118,993 (16,928) | 43,069 (6096) |
| Redundancya | 7.4 (7.4) | 3.3 (3.3) |
| Rpima | 0.053 (0.608) | 0.087 (0.579) |
| [I/σ(I)]a | 14.0 (1.6) | 8.4 (1.6) |
| Completeness (%)a | 99.8 (99.0) | 98.5 (96.5) |
| Refinement | ||
| Resolution (Å) | 39.29–2.20 | 39.44–3.10 |
| Number of reflections | 117,964 | 42,930 |
| R/Rfree (%) | 20.13/24.86 | 19.51/24.80 |
| Ramachandran (%) | ||
| Favored | 96.07 | 94.67 |
| Allowed | 3.93 | 5.07 |
| Outliers | 0.00 | 0.27 |
| Number of atoms/B factors (Å2) | ||
| Protein | 14,901/47.4 | 15,025/62.5 |
| Ligand | 92/44.5 | 112/44.5 |
| Heme | 172/33.7 | 172/48.7 |
| Water | 525/41.9 | 0 |
| RMSD bond (Å) | 0.005 | 0.004 |
| RMSD angle (°) | 0.618 | 0.810 |
| Coordinate error (maximum likelihood based) (Å) | 0.28 | 0.44 |
RMSD, root-mean-square deviation; SSRL, Stanford Synchrotron Radiation Lightsource.
↵a Statistics for highest resolution shell are shown in parentheses.