5F9B
X-ray crystal structure of PPARgamma in the complex with caulophyllogenin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-02 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.873 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.210, 61.660, 118.900 |
| Unit cell angles | 90.00, 102.80, 90.00 |
Refinement procedure
| Resolution | 45.909 - 2.250 |
| R-factor | 0.2325 |
| Rwork | 0.230 |
| R-free | 0.28050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d6d |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.389 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.900 | 2.320 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.060 | 0.349 |
| Number of reflections | 31203 | |
| <I/σ(I)> | 9.2 | 2.8 |
| Completeness [%] | 99.3 | 99.5 |
| Redundancy | 3.6 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8M NA CITRATE, 0.15M TRIS, PH8.0 |
