6KAY

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

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	44.710, 62.140, 53.127
Unit cell angles	90.00, 106.71, 90.00

Refinement procedure

Resolution	42.820 - 1.735
R-factor	0.2087
Rwork	0.207
R-free	0.25190
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]	42.820	42.820	1.770
High resolution limit [Å]	1.730	9.010	1.730
Rmerge	0.035	0.021	0.449
Rmeas	0.041	0.027	0.530
Rpim	0.022	0.016	0.280
Total number of observations	97148
Number of reflections	28634	218	1508
<I/σ(I)>	17.6	47.4	2.3
Completeness [%]	99.0	98.2	97.1
Redundancy	3.4	2.8	3.4
CC(1/2)	0.999	0.998	0.889

Crystallization Conditions

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