3HO0
Crystal structure of the PPARgamma-LBD complexed with a new aryloxy-3phenylpropanoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-09 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 93.790, 61.459, 121.100 |
| Unit cell angles | 90.00, 102.49, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.600 |
| Rwork | 0.258 |
| R-free | 0.32800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b3k |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.083 | 0.349 |
| Number of reflections | 20618 | |
| <I/σ(I)> | 4.8 | 1.9 |
| Completeness [%] | 5.0 | 99 |
| Redundancy | 3.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8M NaCitrate, 0.15M Tris, pH8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
