6KB7

X-ray structure of human PPARalpha ligand binding domain-Wy14643 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	2019-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.966, 62.700, 53.696
Unit cell angles	90.00, 105.61, 90.00

Refinement procedure

Resolution	32.948 - 2.140
R-factor	0.2019
Rwork	0.200
R-free	0.23760
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	Inner shell	Outer shell
Low resolution limit [Å]	43.310	43.310	2.200
High resolution limit [Å]	2.140	9.080	2.140
Rmerge	0.041	0.015	0.266
Rmeas	0.048	0.018	0.317
Rpim	0.026	0.010	0.171
Number of reflections	15861	210	1255
<I/σ(I)>	17.6	59.3	4
Completeness [%]	99.5	96.5	99.3
Redundancy	3.5	3.3	3.3
CC(1/2)	0.999	0.999	0.948

Crystallization Conditions

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