8B94

Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist

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	2021-12-01
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	60.444, 85.896, 121.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.100 - 1.550
R-factor	0.213
Rwork	0.212
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.011
RMSD bond angle	1.686
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]	60.630	1.650
High resolution limit [Å]	1.550	1.550
Rmeas	0.067	2.348
Number of reflections	89998	14651
<I/σ(I)>	20.1	1.2
Completeness [%]	97.8	99.7
Redundancy	13	13.5
CC(1/2)	0.999	0.504

Crystallization Conditions

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