6LX8

X-ray structure of human PPARalpha ligand binding domain-oleic 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	44.904, 61.538, 52.969
Unit cell angles	90.00, 106.47, 90.00

Refinement procedure

Resolution	43.060 - 1.540
R-factor	0.1808
Rwork	0.180
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.012
RMSD bond angle	1.149
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]	43.060	43.060	1.570
High resolution limit [Å]	1.540	8.430	1.540
Rmerge	0.052	0.033	0.443
Rmeas	0.062	0.040	0.528
Rpim	0.033	0.022	0.283
Number of reflections	40834	262	1960
<I/σ(I)>	14.2		2.7
Completeness [%]	99.6	98.3	98.3
Redundancy	3.4	3.1	3.3
CC(1/2)	0.999	0.997	0.823

Crystallization Conditions

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