6KXX

Human PPAR alpha ligand binding domain in complex with a synthetic agonist (compound A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.060, 60.681, 100.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.296 - 1.950
R-factor	0.1925
Rwork	0.188
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.060	45.060	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.075	0.044	1.227
Total number of observations	261196	2514	19035
Number of reflections	20564	258	1417
<I/σ(I)>	19.2	57.9	2.3
Completeness [%]	99.3	97.6	99.3
Redundancy	12.7	9.7	13.4
CC(1/2)	0.999	0.998	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	100 mM HEPES-NaOH, pH 7.4, 19-23% isopropanol, 19-23% PEG 4000