3D6D
Crystal Structure of the complex between PPARgamma LBD and the LT175(R-enantiomer)
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 | 2008-05-08 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.933 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.540, 61.050, 119.240 |
Unit cell angles | 90.00, 103.49, 90.00 |
Refinement procedure
Resolution | 10.000 - 2.400 |
R-factor | 0.249 |
Rwork | 0.248 |
R-free | 0.30500 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3b3k |
RMSD bond length | 0.007 |
RMSD bond angle | 1.150 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.094 | 0.327 |
Number of reflections | 25328 | |
<I/σ(I)> | 4.8 | 2 |
Completeness [%] | 98.4 | 97.3 |
Redundancy | 3.5 | 3.3 |
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 |