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 |
