6LXC

X-ray structure of human PPARalpha ligand binding domain-saroglitazar co-crystals obtained by delipidation and 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	2019-05-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	44.688, 62.484, 53.481
Unit cell angles	90.00, 106.32, 90.00

Refinement procedure

Resolution	32.896 - 2.030
R-factor	0.1938
Rwork	0.193
R-free	0.21730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vi8
RMSD bond length	0.003
RMSD bond angle	0.540
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]	39.660	39.660	2.080
High resolution limit [Å]	2.030	9.080	2.030
Rmerge	0.042	0.016	0.251
Rmeas	0.049	0.019	0.296
Rpim	0.026	0.010	0.155
Number of reflections	18306	208	1308
<I/σ(I)>	19.3		4.8
Completeness [%]	99.6	95.7	98.1
Redundancy	3.5	3.1	3.6
CC(1/2)	0.999	1.000	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris (pH 8.5), 25%(w/v) PEG3350