6LXB
X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by soaking
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-5A |
Synchrotron site | Photon Factory |
Beamline | BL-5A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-17 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.778, 62.317, 53.544 |
Unit cell angles | 90.00, 106.45, 90.00 |
Refinement procedure
Resolution | 35.362 - 2.360 |
R-factor | 0.2048 |
Rwork | 0.203 |
R-free | 0.23900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3vi8 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.545 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.21) |
Phasing software | PHASER (2.7.16) |
Refinement software | PHENIX (1.11.1-2575-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.950 | 42.950 | 2.450 |
High resolution limit [Å] | 2.360 | 8.830 | 2.360 |
Rmerge | 0.047 | 0.012 | 0.342 |
Rmeas | 0.056 | 0.014 | 0.410 |
Rpim | 0.030 | 0.008 | 0.224 |
Number of reflections | 11702 | 235 | 1213 |
<I/σ(I)> | 18.6 | 3.5 | |
Completeness [%] | 99.7 | 98.1 | 99.1 |
Redundancy | 3.4 | 3.3 | 3.2 |
CC(1/2) | 0.999 | 1.000 | 0.921 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 277 | 0.1 M Bis-Tris(pH 6.5), 25 %(w/v) PEG3350 |