3ET1
Structure of PPARalpha 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 | 2005-07-14 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.869, 89.595, 101.115 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.800 - 2.500 |
| R-factor | 0.198 |
| Rwork | 0.195 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kkq |
| RMSD bond length | 0.000 |
| RMSD bond angle | 0.950 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CCP4 |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.570 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 26993 | |
| <I/σ(I)> | 1.3 | |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 4.8 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 277 | The purified PPARa LBD protein was diluted to 10 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 16% PEG 8000, 0.1 M Tris buffer at pH 8.0, 0.02 M lithium sulfate, and 5% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
