7AWD

Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with garcinoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-06
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9999
Spacegroup name	P 43 21 2
Unit cell lengths	65.369, 65.369, 156.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.220 - 1.930
R-factor	0.1909
Rwork	0.189
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tsg
RMSD bond length	0.014
RMSD bond angle	1.389
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.220	46.220	2.000
High resolution limit [Å]	1.930	7.470	1.930
Rmerge	0.051	0.033	0.970
Rmeas	0.058	0.036	0.910
Rpim	0.021	0.013	0.358
Number of reflections	26357	565	2529
<I/σ(I)>	17.2		2.2
Completeness [%]	99.8	99.7	100
Redundancy	8.1	7.1	8.4
CC(1/2)	0.999	0.998	0.819

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	1.2 M ammonium sulfate, 0.1 M tris, pH 8.0