7RIO
human PXR LBD bound to GSK003
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-12 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.392, 91.392, 85.211 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.160 - 2.480 |
| R-factor | 0.2118 |
| Rwork | 0.207 |
| R-free | 0.27260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 1ILH |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (1.3.3) |
| Refinement software | PHENIX (1.19.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.106 | 0.060 | 0.601 |
| Total number of observations | 202590 | ||
| Number of reflections | 16406 | 1782 | 1600 |
| <I/σ(I)> | 10.4 | ||
| Completeness [%] | 99.4 | 98.6 | 100 |
| Redundancy | 12.3 | 11.4 | 10.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 50mM Imidazole pH7.2, 12% 2-propanol |
