7E0A

X-ray structure of human PPARgamma ligand binding domain-saroglitazar co-crystals obtained by co-crystallization

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	2020-12-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 43 21 2
Unit cell lengths	65.798, 65.798, 156.765
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.198 - 1.771
R-factor	0.1968
Rwork	0.196
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7awc
RMSD bond length	0.010
RMSD bond angle	1.034
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.530	46.530	1.810
High resolution limit [Å]	1.770	9.030	1.770
Rmerge	0.062	0.057	0.308
Rmeas	0.065	0.060	0.327
Rpim	0.019	0.018	0.109
Number of reflections	34460	338	1887
<I/σ(I)>	23.8		6.2
Completeness [%]	99.9	99	99.1
Redundancy	10.8	9.7	8.7
CC(1/2)	0.999	0.998	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris (pH 8.5), 1.2 M ammonium sulfate, 0.1 M magnesium chloride hexahydrate