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 |