3R8D
Activation of the Human Nuclear Xenobiotic Receptor PXR by the Reverse Transcriptase-Targeted Anti-HIV Drug PNU-142721
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2006-11-16 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 92.284, 92.284, 84.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.270 - 2.800 |
| R-factor | 0.24051 |
| Rwork | 0.238 |
| R-free | 0.28929 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.033 |
| RMSD bond angle | 2.500 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.000 | 2.840 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 8944 | |
| Completeness [%] | 99.7 | 96.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 295 | 50 mM imidazole, 16% 2-propanol (v/v), pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
