3G8I
Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-10-13 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.405, 76.033, 98.495 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 15.000 - 2.200 |
| R-factor | 0.20228 |
| Rwork | 0.199 |
| R-free | 0.26149 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1K71 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.684 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.060 | 0.332 |
| Number of reflections | 16293 | |
| <I/σ(I)> | 19.2 | 4.2 |
| Completeness [%] | 97.5 | 92.5 |
| Redundancy | 4.7 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 20-22% PEG 2000, 0.2M NACL, 5% GLYCEROL, 0.1M TRIS-CL, pH 8.5, VAPOR DIFFUSION, temperature 293K |
