6KB3

X-ray structure of human PPARalpha ligand binding domain-GW7647 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	2019-02-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.804, 62.016, 53.076
Unit cell angles	90.00, 106.50, 90.00

Refinement procedure

Resolution	39.340 - 1.450
R-factor	0.1882
Rwork	0.187
R-free	0.20800
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]	42.960	42.960	1.470
High resolution limit [Å]	1.450	7.940	1.450
Rmerge	0.027	0.011	0.329
Rmeas	0.032	0.013	0.389
Rpim	0.017	0.007	0.205
Total number of observations	165408
Number of reflections	48395	312	2364
<I/σ(I)>	21.1	77.3	3.5
Completeness [%]	98.0	95.6	96.9
Redundancy	3.4	3.2	3.5
CC(1/2)	1.000	1.000	0.900

Crystallization Conditions

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