4PVU
Crystal structure of the complex between PPARgamma-LBD and the R enantiomer of Mbx-102 (Metaglidasen)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-12-06 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.976 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 93.370, 60.210, 119.060 |
Unit cell angles | 90.00, 103.39, 90.00 |
Refinement procedure
Resolution | 57.910 - 2.600 |
R-factor | 0.20254 |
Rwork | 0.200 |
R-free | 0.25060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b3k |
RMSD bond length | 0.008 |
RMSD bond angle | 1.321 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 115.820 | 2.720 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.043 | 0.373 |
Number of reflections | 19580 | |
<I/σ(I)> | 11.8 | 2.3 |
Completeness [%] | 98.0 | 95.2 |
Redundancy | 3 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.8M Sodium Citrate, pH 8, 0.15M Tris, VAPOR DIFFUSION, SITTING DROP, temperature 293K |