5TWO
Peroxisome proliferator-activated receptor gamma ligand binding domain in complex with a novel selectively PPAR gamma-modulating ligand VSP-51
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-03-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 56.893, 88.504, 122.163 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.672 - 1.927 |
| R-factor | 0.2107 |
| Rwork | 0.209 |
| R-free | 0.23650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3u9q |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.143 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.082 | 0.792 |
| Rmeas | 0.031 | 0.317 |
| Number of reflections | 23586 | |
| <I/σ(I)> | 26.6 | |
| Completeness [%] | 99.9 | |
| Redundancy | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 5.5 | 293 | 0.1 M of tri-sodium citrate (pH 5.5), 20% w/v PEG 3350 |
