6LX6

X-ray structure of human PPARalpha ligand binding domain-palmitic acid 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	44.673, 61.615, 53.010
Unit cell angles	90.00, 106.47, 90.00

Refinement procedure

Resolution	30.808 - 1.300
R-factor	0.1788
Rwork	0.178
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.013
RMSD bond angle	1.217
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]	42.840	42.840	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.036	0.018	0.413
Rmeas	0.043	0.022	0.495
Rpim	0.023	0.012	0.269
Number of reflections	67356	439	3250
<I/σ(I)>	15.5		2.7
Completeness [%]	99.4	98.5	97.7
Redundancy	3.3	3.2	3.2
CC(1/2)	0.999	0.999	0.829

Crystallization Conditions

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