3HOD
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 | 93.707, 62.222, 119.110 |
| Unit cell angles | 90.00, 102.83, 90.00 |
Refinement procedure
| Resolution | 10.000 - 2.100 |
| Rwork | 0.262 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3b3k |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.094 |
| 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 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.051 | 0.359 |
| Number of reflections | 38629 | |
| <I/σ(I)> | 8.1 | 2 |
| Completeness [%] | 98.5 | 94.7 |
| Redundancy | 3.7 | 3.1 |
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 |
