6KXY

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

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	2019-01-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	45.548, 61.203, 103.369
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.681 - 2.000
R-factor	0.2142
Rwork	0.209
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i7g
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]	45.550	45.550	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.110	0.056	1.238
Total number of observations	250482	2654	18529
Number of reflections	20224	279	1454
<I/σ(I)>	12.6	27.9	2.3
Completeness [%]	100.0	98.7	100
Redundancy	12.4	9.5	12.7
CC(1/2)	0.998	0.998	0.804

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% PEG 4000, 19-23% 1,2-propanediol