6L36

X-ray structure of human PPARalpha ligand binding domain-GW9662-fenofibric acid co-crystals obtained by delipidation and co-crystallization

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	60.773, 102.550, 62.087
Unit cell angles	90.00, 97.86, 90.00

Refinement procedure

Resolution	40.350 - 3.301
R-factor	0.1935
Rwork	0.190
R-free	0.24950
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	Outer shell
Low resolution limit [Å]	46.310	3.570
High resolution limit [Å]	3.300	3.300
Rmerge	0.063	0.314
Rmeas	0.075	0.369
Rpim	0.040	0.192
Number of reflections	11392	2337
<I/σ(I)>	14.4	4.3
Completeness [%]	99.6	99.6
Redundancy	3.5	3.6
CC(1/2)	0.999	0.929

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Tris (pH 8.0), 25 %(w/v) PEG3350