5X0R
Crystal Structure of PXR LBD Complexed with SJB7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 273 |
| Detector technology | CCD |
| Collection date | 2012-12-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 84.339, 89.301, 106.759 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.150 - 2.665 |
| R-factor | 0.2084 |
| Rwork | 0.206 |
| R-free | 0.25208 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nrl |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.538 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.150 | 2.800 |
| High resolution limit [Å] | 2.665 | 2.665 |
| Rmerge | 0.108 | 0.313 |
| Number of reflections | 20453 | 2089 |
| <I/σ(I)> | 9.2 | 6 |
| Completeness [%] | 97.3 | 91.3 |
| Redundancy | 5.4 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | Tris-HCl, imidazole, isopropanol,sodium chloride, glycerol, EDTA, pH 7.2-7.8, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K |
