3ET0

Structure of PPARgamma with 3-(5-Methoxy-1H-indol-3-yl)-propionic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	180
Detector technology	CCD
Collection date	2002-06-05
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1
Spacegroup name	C 1 2 1
Unit cell lengths	93.349, 62.451, 119.242
Unit cell angles	90.00, 101.73, 90.00

Refinement procedure

Resolution	29.188 - 2.400
R-factor	0.2032
Rwork	0.200
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2prg
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CCP4
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.550
High resolution limit [Å]	2.400	2.400
Number of reflections	26349
Completeness [%]	0.9	94.2
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	The purified PPARg ligand binding domain (LBD) protein was diluated to 12 mg/ml and 1mM of compound 1 was added to the protein prior to crystallization by mixing equal volumes of protein/compound sample with reservoir solution containing 0.9 M sodium citrate and 0.1 M 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES) at pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K