4JL4
Crystal structure of the complex between PPARgamma LBD and the ligand LJ570 [(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid]
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-12-21 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.040, 62.530, 119.050 |
| Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.500 |
| R-factor | 0.243 |
| Rwork | 0.241 |
| R-free | 0.28710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.290 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.800 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.105 | 0.424 |
| Number of reflections | 21225 | |
| <I/σ(I)> | 4.3 | 1.8 |
| Completeness [%] | 90.8 | 78.4 |
| Redundancy | 2.8 | 2.7 |
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, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
