6KB8

X-ray structure of human PPARalpha ligand binding domain-GW7647 co-crystals obtained by cross-seeding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-29
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.709, 62.078, 53.047
Unit cell angles	90.00, 106.67, 90.00

Refinement procedure

Resolution	35.254 - 1.470
R-factor	0.198
Rwork	0.197
R-free	0.21830
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]	42.830	42.830	1.500
High resolution limit [Å]	1.470	8.050	1.470
Rmerge	0.029	0.017	0.390
Rmeas	0.034	0.021	0.463
Rpim	0.018	0.012	0.247
Total number of observations	163429
Number of reflections	47012	299	2336
<I/σ(I)>	20.2	80.5	7.4
Completeness [%]	99.3	94.2	99.7
Redundancy	3.5	2.9	3.6
CC(1/2)	0.999	0.999	0.883

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M Bis-Tris (pH 6.5), 25 %(w/v) PEG3350