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 |