8B8Z

Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e)

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	2019-07-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	59.802, 85.667, 120.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.170 - 2.220
R-factor	0.1984
Rwork	0.196
R-free	0.24780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.008
RMSD bond angle	1.532
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.170	2.350
High resolution limit [Å]	2.220	2.220
Rmeas	0.112	1.005
Number of reflections	31234	4930
<I/σ(I)>	13.78	1.97
Completeness [%]	99.9	99.7
Redundancy	6.6	6.9
CC(1/2)	0.999	0.729

Crystallization Conditions

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