7E5F

HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 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	2017-10-21
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.893, 62.158, 53.369
Unit cell angles	90.00, 105.78, 90.00

Refinement procedure

Resolution	43.200 - 1.790
R-factor	0.1977
Rwork	0.196
R-free	0.22880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2znn
RMSD bond length	0.005
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.029	0.285
Rmeas	0.041	0.393
Rpim	0.022	0.214
Number of reflections	46821	1548
<I/σ(I)>	12.3	2.7
Completeness [%]	98.6	99.4
Redundancy	3.3	3.5
CC(1/2)	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1 M Bis-Tris, 25% (w/v) polyethylene glycol (PEG) 3350