2XYX
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 ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-13 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.471, 93.213, 97.422 |
| Unit cell angles | 90.00, 97.66, 90.00 |
Refinement procedure
| Resolution | 26.370 - 2.700 |
| R-factor | 0.2159 |
| Rwork | 0.212 |
| R-free | 0.26370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.210 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.9.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.670 | 2.850 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.080 | 0.330 |
| Number of reflections | 17896 | |
| <I/σ(I)> | 10.8 | 2.6 |
| Completeness [%] | 93.2 | 94.8 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | PEG8000 10% - BISTRISPROPANE 40MM PH 7 - DTT 5MM - KCL 300MM - PROPANEDIOL 5% - EDTA 1MM |
