6KAZ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.875, 61.208, 53.214
Unit cell angles	90.00, 106.80, 90.00

Refinement procedure

Resolution	28.974 - 1.480
R-factor	0.1762
Rwork	0.175
R-free	0.19780
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]	42.960	42.960	1.510
High resolution limit [Å]	1.480	8.110	1.480
Rmerge	0.030	0.017	0.331
Rmeas	0.036	0.021	0.402
Rpim	0.019	0.011	0.226
Total number of observations	153302
Number of reflections	45884	300	2231
<I/σ(I)>	19.7	53.2	3.3
Completeness [%]	99.7	98.4	99.4
Redundancy	3.3	3.3	3
CC(1/2)	0.999	0.999	0.906

Crystallization Conditions

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