8ATY
Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-03-23 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 65.331, 65.331, 156.041 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.300 - 1.900 |
R-factor | 0.1768 |
Rwork | 0.175 |
R-free | 0.20100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6tsg |
RMSD bond length | 0.015 |
RMSD bond angle | 1.475 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.300 | 44.300 | 1.970 |
High resolution limit [Å] | 1.900 | 7.360 | 1.900 |
Rmerge | 0.059 | 0.021 | 0.877 |
Rmeas | 0.065 | 0.022 | 0.987 |
Rpim | 0.021 | 0.007 | 0.324 |
Number of reflections | 27306 | 545 | 2612 |
<I/σ(I)> | 16.6 | 2.2 | |
Completeness [%] | 99.3 | 95.8 | 98.5 |
Redundancy | 8.7 | 8.1 | 8.5 |
CC(1/2) | 0.999 | 1.000 | 0.767 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 1.4 M Ammonium sulfate, 0.1 M tris pH 8.0 |