6LX5

X-ray structure of human PPARalpha ligand binding domain-ciprofibrate co-crystals obtained by delipidation and co-crystallization

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	2018-06-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	60.585, 101.350, 61.745
Unit cell angles	90.00, 100.73, 90.00

Refinement procedure

Resolution	36.407 - 1.870
R-factor	0.2001
Rwork	0.199
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.003
RMSD bond angle	0.558
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]	47.100	47.100	1.910
High resolution limit [Å]	1.870	8.970	1.870
Rmerge	0.037	0.018	0.396
Rmeas	0.044	0.021	0.470
Rpim	0.024	0.011	0.250
Number of reflections	60218	566	3849
<I/σ(I)>	18.2		2.9
Completeness [%]	99.6	98	99.2
Redundancy	3.4	3.6	3.4
CC(1/2)	0.999	0.999	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M HEPES (pH 7.5), 25 %(w/v) PEG3350