6KB9

X-ray structure of human PPARalpha ligand binding domain-pemafibrate co-crystals obtained by 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	44.859, 61.197, 53.114
Unit cell angles	90.00, 106.79, 90.00

Refinement procedure

Resolution	30.599 - 1.550
R-factor	0.1765
Rwork	0.175
R-free	0.19770
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]	42.950	42.950	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.043	0.014	0.338
Rmeas	0.052	0.016	0.403
Rpim	0.028	0.009	0.218
Total number of observations	134925
Number of reflections	39599	256	1941
<I/σ(I)>	16.5	62.1	3.3
Completeness [%]	99.1	98.1	98.8
Redundancy	3.4	3.2	3.3
CC(1/2)	0.999	1.000	0.881

Crystallization Conditions

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