6KB5

X-ray structure of human PPARalpha ligand binding domain-5,8,11,14-eicosatetraynoic Acid (ETYA) co-crystals obtained by delipidation and cross-seeding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.855, 61.719, 53.245
Unit cell angles	90.00, 106.57, 90.00

Refinement procedure

Resolution	42.990 - 1.950
R-factor	0.1842
Rwork	0.182
R-free	0.22100
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]	42.990	42.990	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.055	0.018	0.370
Rmeas	0.065	0.022	0.440
Rpim	0.035	0.012	0.236
Number of reflections	20293	216	1409
<I/σ(I)>	15.4	42.9	3.7
Completeness [%]	99.4	96.8	99.4
Redundancy	3.4	3.1	3.4
CC(1/2)	0.999	0.999	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.0), 25%(w/v) PEG3350