2QNV
Crystal Structure of the Pregnane X Receptor bound to Colupulone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 70 |
| Detector technology | CCD |
| Collection date | 2005-07-19 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 90.865, 90.865, 85.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.430 - 2.800 |
| R-factor | 0.242 |
| Rwork | 0.242 |
| R-free | 0.28400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ilh |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.980 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 8870 | 1166 |
| <I/σ(I)> | 19.8 | 2.8 |
| Completeness [%] | 99.2 | 97.6 |
| Redundancy | 10 | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | Precipitant: 10% Isopropanol; Cryoprotectant: done by serial dipping into 15%, 25% and 35% ethylene glycol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
