6LX9

X-ray structure of human PPARalpha ligand binding domain-arachidonic acid co-crystals obtained by delipidation and cross-seeding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.721, 61.494, 52.874
Unit cell angles	90.00, 106.58, 90.00

Refinement procedure

Resolution	30.747 - 1.400
R-factor	0.1738
Rwork	0.173
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.012
RMSD bond angle	1.237
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]	42.860	42.860	1.420
High resolution limit [Å]	1.400	7.670	1.400
Rmerge	0.037	0.015	0.368
Rmeas	0.044	0.017	0.433
Rpim	0.023	0.009	0.226
Number of reflections	52687	342	2547
<I/σ(I)>	18.8		3.5
Completeness [%]	97.5	98.3	96
Redundancy	3.4	3.4	3.6
CC(1/2)	0.999	1.000	0.918

Crystallization Conditions

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