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 |