6KB1

X-ray structure of human PPARalpha ligand binding domain-tetradecylthioacetic acid (TTA) co-crystals obtained by soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.582, 61.369, 52.994
Unit cell angles	90.00, 106.72, 90.00

Refinement procedure

Resolution	42.698 - 1.250
R-factor	0.1915
Rwork	0.191
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.700	42.700	1.270
High resolution limit [Å]	1.250	6.850	1.250
Rmerge	0.027	0.020	0.385
Rmeas	0.033	0.025	0.456
Rpim	0.017	0.014	0.242
Number of reflections	75128	464	3708
<I/σ(I)>	20.2	57.4	3.1
Completeness [%]	99.4	94.1	99.5
Redundancy	3.4	2.8	3.5
CC(1/2)	0.999	0.999	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Bis-Tris(pH 6.5), 25 %(w/v) PEG3350