7AXA
Crystal structure of the hPXR-LBD in complex with clotrimazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-04-18 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.966 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 91.350, 91.350, 86.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.670 - 2.260 |
| R-factor | 0.1891 |
| Rwork | 0.187 |
| R-free | 0.23430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ilg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.941 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18_3845) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.680 | 2.320 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmeas | 0.061 | 0.574 |
| Number of reflections | 17442 | 1184 |
| <I/σ(I)> | 23.95 | 4.68 |
| Completeness [%] | 98.6 | |
| Redundancy | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 50 - 100 mM imidazole 8 - 14% isopropanol |
