6KB2

X-ray structure of human PPARalpha ligand binding domain-Wy14643 co-crystals obtained by soaking

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	45.164, 62.681, 53.667
Unit cell angles	90.00, 105.56, 90.00

Refinement procedure

Resolution	32.998 - 1.950
R-factor	0.2066
Rwork	0.205
R-free	0.24400
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]	43.510	43.510	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.027	0.011	0.344
Rmeas	0.033	0.013	0.407
Rpim	0.017	0.007	0.215
Number of reflections	20767	217	1462
<I/σ(I)>	21.6	81	3.1
Completeness [%]	98.3	94	98.3
Redundancy	3.5	3.3	3.5
CC(1/2)	1.000	1.000	0.944

Crystallization Conditions

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