7E0A
X-ray structure of human PPARgamma ligand binding domain-saroglitazar co-crystals obtained by co-crystallization
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 65.798, 65.798, 156.765 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.198 - 1.771 |
R-factor | 0.1968 |
Rwork | 0.196 |
R-free | 0.22050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7awc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.034 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1-2575-000) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.530 | 46.530 | 1.810 |
High resolution limit [Å] | 1.770 | 9.030 | 1.770 |
Rmerge | 0.062 | 0.057 | 0.308 |
Rmeas | 0.065 | 0.060 | 0.327 |
Rpim | 0.019 | 0.018 | 0.109 |
Number of reflections | 34460 | 338 | 1887 |
<I/σ(I)> | 23.8 | 6.2 | |
Completeness [%] | 99.9 | 99 | 99.1 |
Redundancy | 10.8 | 9.7 | 8.7 |
CC(1/2) | 0.999 | 0.998 | 0.969 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M Tris (pH 8.5), 1.2 M ammonium sulfate, 0.1 M magnesium chloride hexahydrate |