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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 methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-2
Synchrotron siteESRF
BeamlineID14-2
Temperature [K]100
Detector technologyCCD
Collection date2003-11-03
DetectorADSC CCD
Spacegroup nameC 1 2 1
Unit cell lengths37.749, 112.009, 152.573
Unit cell angles90.00, 95.71, 90.00
Refinement procedure
Resolution20.000 - 2.300
Rwork0.208
R-free0.25000
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)IN-HOUSE STRUCTURE
Data reduction softwareMOSFLM
Data scaling softwareSCALA
Phasing softwareAMoRE
Refinement softwareBUSTER-TNT
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]37.5002.420
High resolution limit [Å]2.3002.300
Rmerge0.0800.263
Number of reflections28063
<I/σ(I)>41.6
Completeness [%]99.9100
Redundancy3.73.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
18PEG3350 11%, TRIS 100MM PH 8, CACL2 300MM

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