8B8Y

Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7e)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	60.558, 86.759, 120.475
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.310 - 2.000
R-factor	0.1958
Rwork	0.193
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.008
RMSD bond angle	1.510
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	120.470	2.120
High resolution limit [Å]	2.000	2.000
Rmeas	0.112	2.174
Number of reflections	43770	6973
<I/σ(I)>	15.89	1.23
Completeness [%]	99.9	99.8
Redundancy	13.5	13.8
CC(1/2)	0.999	0.491

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350 20%, HCOOMg 0.2 M