2XYW
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 ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-06-26 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.368, 93.218, 97.473 |
| Unit cell angles | 90.00, 97.31, 90.00 |
Refinement procedure
| Resolution | 14.990 - 3.140 |
| R-factor | 0.1906 |
| Rwork | 0.188 |
| R-free | 0.24650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | IN-HOUSE STRUCTURE |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| 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 | 3.310 |
| High resolution limit [Å] | 3.140 | 3.140 |
| Rmerge | 0.070 | 0.230 |
| Number of reflections | 12270 | |
| <I/σ(I)> | 15.8 | 5.7 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | PEG8000 8%,BISTRISPROPANE 40MM, PH7, PROPANEDIOL 5%, KCL 300MM, DTT 5MM, EDTA 1MM, pH 7.0 |
