6LX4

X-ray structure of human PPARalpha ligand binding domain-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-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	60.941, 100.048, 62.022
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	36.217 - 2.130
R-factor	0.193
Rwork	0.191
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.007
RMSD bond angle	0.853
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]	47.640	47.640	2.190
High resolution limit [Å]	2.130	9.040	2.130
Rmerge	0.064	0.018	0.383
Rmeas	0.076	0.022	0.455
Rpim	0.040	0.012	0.243
Number of reflections	40400	536	3275
<I/σ(I)>	14.9		3.3
Completeness [%]	99.1	97.3	98.7
Redundancy	3.4	3.5	3.4
CC(1/2)	0.998	0.999	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Tris (pH 8.5), 25 %(w/v) PEG3350