8U57

PPARg LBD in complex with perfluorooctanoic acid (PFOA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	66.171, 66.171, 156.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.090 - 2.000
R-factor	0.2224
Rwork	0.221
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.595
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.230	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.189	2.631
Rmeas	0.193	2.682
Rpim	0.038	0.516
Total number of observations	624245	47487
Number of reflections	24476	1774
<I/σ(I)>	16.2	2
Completeness [%]	100.0
Redundancy	25.5	26.8
CC(1/2)	0.999	0.788

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.6 - 1.2 M sodium citrate tribasic dihydrate, 0.1 M Tris 8.0