6KB4

X-ray structure of human PPARalpha ligand binding domain-pemafibrate 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	2019-03-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.801, 61.148, 53.108
Unit cell angles	90.00, 106.92, 90.00

Refinement procedure

Resolution	30.574 - 1.420
R-factor	0.1795
Rwork	0.179
R-free	0.19540
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]	42.860	42.860	1.440
High resolution limit [Å]	1.420	7.780	1.420
Rmerge	0.036	0.018	0.339
Rmeas	0.042	0.022	0.403
Rpim	0.023	0.012	0.215
Total number of observations	175684
Number of reflections	51434	324	2568
<I/σ(I)>	17.8	54.1	3.6
Completeness [%]	99.3	95.5	99.6
Redundancy	3.4	3.1	3.5
CC(1/2)	0.999	0.999	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.0), 25%(w/v) PEG3350