6K0T
Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.340, 54.060, 70.490 |
| Unit cell angles | 94.26, 103.94, 89.95 |
Refinement procedure
| Resolution | 40.000 - 1.840 |
| R-factor | 0.1947 |
| Rwork | 0.192 |
| R-free | 0.24425 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.582 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.960 | 1.940 |
| High resolution limit [Å] | 1.840 | 1.840 |
| Rmerge | 0.101 | 0.790 |
| Number of reflections | 52839 | 7640 |
| <I/σ(I)> | 5.3 | 1.1 |
| Completeness [%] | 95.8 | 95 |
| Redundancy | 1.9 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.05M Magnesium acetate, 0.1M Sodium acetate, 12% PEG 8,000 |
