4PVU
Crystal structure of the complex between PPARgamma-LBD and the R enantiomer of Mbx-102 (Metaglidasen)
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 | 2013-12-06 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.976 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.370, 60.210, 119.060 |
| Unit cell angles | 90.00, 103.39, 90.00 |
Refinement procedure
| Resolution | 57.910 - 2.600 |
| R-factor | 0.20254 |
| Rwork | 0.200 |
| R-free | 0.25060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b3k |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.321 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.820 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.043 | 0.373 |
| Number of reflections | 19580 | |
| <I/σ(I)> | 11.8 | 2.3 |
| Completeness [%] | 98.0 | 95.2 |
| Redundancy | 3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8M Sodium Citrate, pH 8, 0.15M Tris, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
