4PWL
Crystal structure of the complex between PPARgamma-LBD and the S 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 | 93.120, 61.740, 118.720 |
Unit cell angles | 90.00, 102.31, 90.00 |
Refinement procedure
Resolution | 57.995 - 2.600 |
R-factor | 0.2271 |
Rwork | 0.218 |
R-free | 0.30770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3b3k |
RMSD bond length | 0.027 |
RMSD bond angle | 1.594 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 57.995 | 2.720 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.064 | 0.489 |
Number of reflections | 19771 | |
<I/σ(I)> | 7.9 | 1.8 |
Completeness [%] | 96.7 | 92.6 |
Redundancy | 2.8 | 2.6 |
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 |