Table 2.
X-ray data collection, refinement, and validation statistics.
| CYP17A1 bound to 3β-formyl-5α-pregnanolone-(R)-20-isonitrile (compound 1) | |
|---|---|
| Data collection | |
| Space group | P212121 |
| Cell dimensions | |
| A, b, c (Å) | 86.13, 152.27, 171.59 |
| α,β,γ (°) | 90.00, 90.00, 90.00 |
| Resolution (Å)* | 2.20 |
| Redundancy* | 13.4 (12.5) |
| Rpim* | 0.075 (1.453) |
| Mn(I/sd)* | 6.8 (0.9) |
| CC ½* | 0.997 (0.382) |
| Completeness* (%) | 99.6 (99.1) |
| Total Reflections* | 1,536,253 (206,362) |
| Unique Reflections* | 114,766 (16,489) |
| Refinement | |
| Resolution (Å) | 38.96–2.20 |
| No. reflections | 113,087 |
| Rwork/Rfree | 0.216/0.259 |
| Number of non-hydrogen atoms / B factor | |
| Protein | 14,871/55.8 |
| Ligand | 156/62.3 |
| Heme | 172/45.3 |
| Solvent | 268/49.6 |
| R.M.S deviations | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.73 |
| Coordinate error (Maximum-likelihood) (Å) | 0.30 |
| Ramachandran plot: preferred/allowed/outliers (%) | 96.7/3.2/0.11 |
*Highest-resolution shell shown in parentheses. Software used for structure refinement and visualization are referenced in Methods.