6LXA

X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA) 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	2018-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.842, 61.528, 52.938
Unit cell angles	90.00, 106.50, 90.00

Refinement procedure

Resolution	30.764 - 1.230
R-factor	0.1779
Rwork	0.177
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.010
RMSD bond angle	1.142
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]	43.000	43.000	1.250
High resolution limit [Å]	1.230	6.740	1.230
Rmerge	0.032	0.018	0.402
Rmeas	0.038	0.022	0.478
Rpim	0.021	0.013	0.256
Number of reflections	78633	512	3832
<I/σ(I)>	16.7		3
Completeness [%]	98.4	97.8	96.8
Redundancy	3.4	3.1	3.3
CC(1/2)	0.999	0.999	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M HEPES (pH 7.5), 25%(w/v) PEG3350