6KB0

X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic acid (ETYA) 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	2017-07-29
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.736, 61.725, 52.971
Unit cell angles	90.00, 106.47, 90.00

Refinement procedure

Resolution	39.223 - 1.350
R-factor	0.1811
Rwork	0.180
R-free	0.19510
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]	42.900	42.900	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.019	0.014	0.148
Rmeas	0.023	0.016	0.174
Rpim	0.012	0.009	0.090
Number of reflections	58620	374	2829
<I/σ(I)>	30.8	80.5	7.4
Completeness [%]	96.7	96.6	94.6
Redundancy	3.6	3	3.7
CC(1/2)	1.000	0.999	0.984

Crystallization Conditions

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