8B92

Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	60.257, 85.698, 120.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.260 - 1.660
R-factor	0.1969
Rwork	0.195
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.010
RMSD bond angle	1.814
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]	49.260	1.760
High resolution limit [Å]	1.660	1.660
Rmeas	0.092	1.965
Number of reflections	74286	11836
<I/σ(I)>	15.12	1.03
Completeness [%]	99.9	99.8
Redundancy	6.6	6.7
CC(1/2)	0.999	0.353

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 6000 25%, TRIS 0.1 M (pH 8.0), ZnCl 0.01 M