X-ray data collection and refinement statistics for P450/ligand structures.
| CYP1A1/(S)-ICT2700 (6UDL) | CYP1A1/(S)-ICT2726 (6UDM) | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P3121 |
| Cell dimensions (Å) | 65.37, 196.15, 237.22 | 241.28, 241.28, 125.30 |
| Molecules/asymmetric unit | 4 | 4 |
| Resolution (Å)a | 50.00–2.85 (2.90–2.85) | 39.64–3.07 (3.14–3.07) |
| Total reflectionsa | 510,182 (17,794) | 783,762 (35,174) |
| Unique reflectionsa | 72,081 (3,422) | 77,258 (3,944) |
| Redundancya | 7.1 (5.2) | 10.1 (8.9) |
| Rpima | 0.080 (0.942) | 0.054 (0.631) |
| <I/σ(I)> a | 28.0 (2.1) | 9.7 (1.6) |
| CC1/2a | 0.990 (0.322) | 0.997 (0.518) |
| Completeness (%)a | 99.8 (97.3) | 99.0 (85.6) |
| Refinement | ||
| Resolution (Å) | 48.799–2.850 | 39.64–3.10 |
| No. reflections | 71,709 | 76,831 |
| R/Rfree (%) | 23.8 / 28.7 | 20.1 / 22.1 |
| Ramachandran (%) favored/allowed/outliers | 96.19 / 3.81/ 0.00 | 97.15 / 2.85 / 0.00 |
| No. non-H atoms/B factors (Å2) | ||
| Protein | 15,015 / 68.60 | 15,026 / 80.62 |
| Ligand | 54 / 57.62 | 104 / 80.66 |
| Heme | 172 / 57.09 | 172 / 68.49 |
| CHAPS | —/— | 42 / 100.77 |
| Water | 1 / 49.31 | —/— |
| RMSD bond (Å) | 0.008 | 0.007 |
| RMSD angle (°) | 0.765 | 0.636 |
| Coordinate error (Å) | 0.37 | 0.37 |
CC1/2, Pearson correlation coefficient; <I/σ(I)>, average intensity over variation in intensity; R, measure of error between the observed intensities from the diffraction pattern and the predicted intensities calculated from the model; Rfree, measure of error between the observed diffraction pattern intensities from the diffraction pattern and the predicted intensities for a subset of data not used in model refinement; RMSD, root mean square deviation; Rpim, precision-indicating merging R factor
a Statistics for highest resolution shell shown in parentheses.