8B8W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	59.480, 85.310, 119.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.100 - 1.860
R-factor	0.2217
Rwork	0.219
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.008
RMSD bond angle	1.519
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]	45.150	1.960
High resolution limit [Å]	1.850	1.850
Number of reflections	51710	8600
<I/σ(I)>	14.43	2.16
Completeness [%]	98.8	92.9
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 4000 24%, NaCl 0.2 M, Hepes 0.1 M (pH 7.5)