8BF2

Human PPARgamma in complex with MEHP bound to the AF-2 and omega sub-pockets

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91840
Spacegroup name	C 1 2 1
Unit cell lengths	93.460, 61.523, 118.245
Unit cell angles	90.00, 102.64, 90.00

Refinement procedure

Resolution	36.080 - 2.180
R-factor	0.2099
Rwork	0.208
R-free	0.24740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6dha
RMSD bond length	0.002
RMSD bond angle	0.429
Data reduction software	DIALS
Data scaling software	DIALS
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.910	2.250
High resolution limit [Å]	2.180	2.180
Number of reflections	33690	2520
<I/σ(I)>	16.8
Completeness [%]	98.1
Redundancy	6.6
CC(1/2)	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	292.15	0.1 M Tris pH, 7.6 0.8 M sodium citrate