6LXB

X-ray structure of human PPARalpha ligand binding domain-saroglitazar 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	2019-06-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.778, 62.317, 53.544
Unit cell angles	90.00, 106.45, 90.00

Refinement procedure

Resolution	35.362 - 2.360
R-factor	0.2048
Rwork	0.203
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.003
RMSD bond angle	0.545
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	2.450
High resolution limit [Å]	2.360	8.830	2.360
Rmerge	0.047	0.012	0.342
Rmeas	0.056	0.014	0.410
Rpim	0.030	0.008	0.224
Number of reflections	11702	235	1213
<I/σ(I)>	18.6		3.5
Completeness [%]	99.7	98.1	99.1
Redundancy	3.4	3.3	3.2
CC(1/2)	0.999	1.000	0.921

Crystallization Conditions

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