2XYJ
Novel Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome Proliferator-Activated Receptor (PPAR) gamma-delta Agonists with High Potency and In-vivo Efficacy
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-11-03 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 37.749, 112.009, 152.573 |
| Unit cell angles | 90.00, 95.71, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.300 |
| Rwork | 0.208 |
| R-free | 0.25000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.500 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.080 | 0.263 |
| Number of reflections | 28063 | |
| <I/σ(I)> | 4 | 1.6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | PEG3350 11%, TRIS 100MM PH 8, CACL2 300MM |
