Table 1.
Crystallographic Statistics
| Data Collection | ||
|---|---|---|
| Apo-PXR/RXR LBD Complex | SR12813-bound PXR/RXR LBD Complex | |
| X-ray source | APS GM/CA-CAT 23-ID | |
| Space group | P212121 | P212121 |
| Unit cell: a, b, c (Å); α=β=γ=90° | 70.26, 109.6, 169.9 | 70.09, 120.3, 175.8 |
| Resolution (Å) (highest shell) | 50.0-2.77 (2.84-2.77) | 50.0-2.80 (2.85-2.80) |
| I/σ | 4.70 (1.76) | 6.68 (2.34) |
| Rsym (highest shell) | 0.132 (0.321) | 0.144 (0.440) |
| Completeness (%) | 96.1 (86.8) | 99.4 (98.7) |
| Redundancy | 3.6 (2.4) | 3.9 (2.0) |
| Refinement | ||
| Resolution (Å) (highest shell) | 50.0-2.80 (2.85-2.80) | 50.0-2.80 (2.85-2.80) |
| No. of unique reflections | 31748 | 37160 |
| Rwork | 0.250 (0.310) | 0.245 (0.315) |
| Rfree | 0.298 (0.300) | 0.298 (0.345) |
| Molecules/asymmetric unit (AU) | 2 PXR; 2 RXRα | 2 PXR; 2 RXRα |
| No. of amino acids per AU | 1044 | 1063 |
| No. of waters per AU | 175 | 160 |
| Average B-factors | 35.4 | 54.3 |
| Macrolmolecule | 35.5 | 54.3 |
| Solvent | 29.4 | 47.2 |
| R.M.S. deviations | ||
| Bond lengths (Å) | 0.004 | 0.005 |
| Bond angles (°) | 0.880 | 1.00 |
| Ramachandran (%) | ||
| Favored/Allowed | 99.3 | 99.2 |
| Outliers | 0.69 | 0.77 |