8AQM

Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 6a)

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	2018-07-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9799
Spacegroup name	P 21 21 21
Unit cell lengths	61.060, 94.530, 114.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 2.300
R-factor	0.1948
Rwork	0.192
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	internal
RMSD bond length	0.010
RMSD bond angle	1.394
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	2.440
High resolution limit [Å]	2.300	2.300
Number of reflections	30160	2000
<I/σ(I)>	15.9	2.41
Completeness [%]	99.6	97.6
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M MES pH 6, 0.2M NH4Cl, 20% PEG6000