6F2L
Crystal structure of the complex between PPARgamma LBD and the ligand LJ570: structure obtained from crystals of the apo-form soaked for 15 days.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-02 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.072 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.090, 61.480, 118.690 |
| Unit cell angles | 90.00, 102.85, 90.00 |
Refinement procedure
| Resolution | 57.859 - 2.100 |
| R-factor | 0.2391 |
| Rwork | 0.236 |
| R-free | 0.30220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d6d |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.997 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.859 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.048 | 0.466 |
| Number of reflections | 37541 | 3095 |
| <I/σ(I)> | 7.9 | 1.7 |
| Completeness [%] | 98.1 | 98.2 |
| Redundancy | 2.6 | 2.6 |
| CC(1/2) | 0.998 | 0.227 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8 M NA CITRATE, 0.15 M TRIS, PH 8.0 |
