6T6B
Crystal structure of PPARgamma in complex with compound 16 (MF27)
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 | 2019-08-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 62.542, 62.542, 166.861 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.220 - 2.800 |
R-factor | 0.2341 |
Rwork | 0.232 |
R-free | 0.27140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6avi |
RMSD bond length | 0.010 |
RMSD bond angle | 1.129 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.220 | 44.220 | 2.950 |
High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
Rmerge | 0.088 | 0.022 | 0.993 |
Rmeas | 0.102 | 0.024 | 1.154 |
Rpim | 0.037 | 0.009 | 0.428 |
Number of reflections | 8762 | 329 | 1246 |
<I/σ(I)> | 15.8 | 1.9 | |
Completeness [%] | 99.9 | 99.3 | 99.8 |
Redundancy | 7 | 6 | 7 |
CC(1/2) | 0.999 | 1.000 | 0.674 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 33% PEG 3350, 0.15 M sodium citrate and 0.1 M tris, pH 8.0 |