6AD9

Crystal Structure of PPARgamma Ligand Binding Domain in complex with dibenzooxepine derivative compound-9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	43.730, 54.338, 66.770
Unit cell angles	90.00, 108.61, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.1874
Rwork	0.185
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.720
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP (10.2.12)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.170	0.079	0.614
Total number of observations	55697
Number of reflections	15196	1563	1504
<I/σ(I)>	4.5
Completeness [%]	99.8	99	100
Redundancy	3.7	3.5	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	0.5M LiCl, 0.1M Tris-HCl pH 8.5, 28% PEG 6000