8B93

Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b)

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	59.979, 85.479, 121.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 2.210
R-factor	0.2788
Rwork	0.273
R-free	0.38570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.009
RMSD bond angle	1.639
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]	45.530	2.340
High resolution limit [Å]	2.210	2.210
Rmeas	0.334	1.374
Number of reflections	29412	4613
<I/σ(I)>	3.79	1.6
Completeness [%]	91.8	90.8
Redundancy	5.5	5.3
CC(1/2)	0.971	0.625

Crystallization Conditions

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