Table 1.
Data collection and refinement statistics
| N98_CYP1B1_Mammal/α-naphthoflavone (6OYU) | N98_CYP1B1_Mammal/estradiol (6OYV) | |
|---|---|---|
| Data collection | ||
| Space group | I4 | I4 |
| Cell dimensions (Å) | 164.64, 164.64, 96.30 | 162.36, 162.36, 95.69 |
| Molecules/asymmetric unit | 2 | 2 |
| Resolution (Å) | 50.00–2.95 (3.00–2.95)a | 38.27–3.10 (3.31–3.10) |
| Total reflections | 207,156 (27,530) | 154,025 (27,165) |
| Unique reflections | 27,530 (1,364) | 22,678 (4,085) |
| Redundancy | 7.5 (6.6) | 6.8 (6.6) |
| Rpim | 0.064 (0.788) | 0.047 (0.883) |
| 〈I/σ(I)〉 | 53.0 (5.0) | 10.4 (1.2) |
| CC1/2 | 0.998 (0.399) | 0.998 (0.688) |
| Completeness (%) | 100 (100) | 99.9 (97.6) |
| Refinement | ||
| Resolution (Å) | 48.15–2.95 | 38.27–3.10 |
| No. of reflections | 26,007 | 22,189 |
| R/Rfree (%) | 19.9 / 25.8 | 24.3 / 27.7 |
| Ramachandran (%) favored/allowed/outliers | 94.41/5.25/0.34 | 93.66/5.89/0.45 |
| No. of non-H atoms/B factors (Å2) | ||
| Protein | 7,244/54.11 | 7,159/111.56 |
| Ligand | 168/48.84 | 40/107.37 |
| Heme | 86/32.45 | 86/113.04 |
| Glycerol | 36/54.47 | |
| Water | 44/38.13 | |
| RMSD bond (Å) | 0.006 | 0.003 |
| RMSD angle (degrees) | 0.679 | 0.609 |
| Coordinate error (maximum likelihood--based) (Å) | 0.33 | 0.42 |
a Statistics for the highest-resolution shell are shown in parentheses.