6KAX

X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin) co-crystals obtained by cross-seeding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.632, 61.535, 52.996
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	38.579 - 1.230
R-factor	0.1905
Rwork	0.190
R-free	0.20320
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]	42.790	42.790	1.250
High resolution limit [Å]	1.230	6.740	1.230
Rmerge	0.039	0.025	0.392
Rmeas	0.046	0.029	0.466
Rpim	0.025	0.015	0.250
Number of reflections	77834	516	3724
<I/σ(I)>	15.4	48	3.3
Completeness [%]	97.7	99.1	94.5
Redundancy	3.4	3.5	3.3
CC(1/2)	0.999	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M HEPES (pH 7.0), 25%(w/v) PEG3350