4PWL
Crystal structure of the complex between PPARgamma-LBD and the S 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 | 93.120, 61.740, 118.720 |
| Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
| Resolution | 57.995 - 2.600 |
| R-factor | 0.2271 |
| Rwork | 0.218 |
| R-free | 0.30770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b3k |
| RMSD bond length | 0.027 |
| RMSD bond angle | 1.594 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.995 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.064 | 0.489 |
| Number of reflections | 19771 | |
| <I/σ(I)> | 7.9 | 1.8 |
| Completeness [%] | 96.7 | 92.6 |
| Redundancy | 2.8 | 2.6 |
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 |
