3ET3
Structure of PPARgamma with 3-[5-Methoxy-1-(4-methoxy-benzenesulfonyl)-1H-indol-3-yl]-propionic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2003-05-11 |
Detector | ADSC QUANTUM 210 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 52.853, 86.671, 122.135 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.070 - 1.950 |
R-factor | 0.182 |
Rwork | 0.179 |
R-free | 0.23600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2prg |
RMSD bond length | 0.006 |
RMSD bond angle | 0.924 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | CCP4 |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.100 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 22003 | |
<I/σ(I)> | 1.8 | |
Completeness [%] | 97.8 | 99.2 |
Redundancy | 4.5 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 277 | The purified PPARg LBD protein was diluted to 12 mg/ml and 1mM of indeglitazar and 2x molar excess of SRC-1 peptide were added prior to crystallization by mixing equal volumes of protein/compound sample with reservoir solution containing 27% polyethylene glycol (PEG) 4000, 0.1 M 2-(bis-(2-hydroxy-ethyl)-amino)-2-hydroxymethyl- propane-1,3-diol (BisTris) buffer at pH 6.5, 0.2 M ammonium acetate, and 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 277K |