8ATY

Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.00000
Spacegroup name	P 43 21 2
Unit cell lengths	65.331, 65.331, 156.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.900
R-factor	0.1768
Rwork	0.175
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tsg
RMSD bond length	0.015
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.300	44.300	1.970
High resolution limit [Å]	1.900	7.360	1.900
Rmerge	0.059	0.021	0.877
Rmeas	0.065	0.022	0.987
Rpim	0.021	0.007	0.324
Number of reflections	27306	545	2612
<I/σ(I)>	16.6		2.2
Completeness [%]	99.3	95.8	98.5
Redundancy	8.7	8.1	8.5
CC(1/2)	0.999	1.000	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	1.4 M Ammonium sulfate, 0.1 M tris pH 8.0