3SP6

Structural basis for iloprost as a dual PPARalpha/delta agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	200
Detector technology	CCD
Collection date	2010-06-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	44.837, 60.973, 54.160
Unit cell angles	90.00, 108.99, 90.00

Refinement procedure

Resolution	28.428 - 2.210
R-factor	0.1794
Rwork	0.176
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.130
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.210	3.780	2.210
Number of reflections	13835
Completeness [%]	99.0	100	99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	15% PEG3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K