6AD9
Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-03-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.730, 54.338, 66.770 |
| Unit cell angles | 90.00, 108.61, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.200 |
| R-factor | 0.1874 |
| Rwork | 0.185 |
| R-free | 0.23990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.720 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (10.2.12) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
| Rmerge | 0.170 | 0.079 | 0.614 |
| Total number of observations | 55697 | ||
| Number of reflections | 15196 | 1563 | 1504 |
| <I/σ(I)> | 4.5 | ||
| Completeness [%] | 99.8 | 99 | 100 |
| Redundancy | 3.7 | 3.5 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 0.5M LiCl, 0.1M Tris-HCl pH 8.5, 28% PEG 6000 |
