6E5A

PPARg in complex with compound 4b

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	2018-02-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	92.555, 61.163, 118.092
Unit cell angles	90.00, 102.39, 90.00

Refinement procedure

Resolution	45.530 - 2.400
R-factor	0.2233
Rwork	0.221
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u5l
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.530	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.080	1.367
Rmeas	0.087	1.482
Rpim	0.034	0.567
Number of reflections	25380	2647
<I/σ(I)>	11.6
Completeness [%]	99.7	99.8
Redundancy	6.7	6.8
CC(1/2)	0.999	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	1 M Na Citrate