7T9U

Crystal structure of hSTING with an agonist (SHR169224)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920126
Spacegroup name	C 2 2 21
Unit cell lengths	79.906, 89.348, 73.298
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.953 - 2.460
R-factor	0.224
Rwork	0.224
R-free	0.23340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dxg
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.562	39.953	2.590
High resolution limit [Å]	2.460	7.780	2.460
Rmerge		0.063
Rmeas	0.228	0.065	3.908
Rpim	0.062	0.018	1.039
Number of reflections	9849	353	1405
<I/σ(I)>	7.3		1.3
Completeness [%]	99.9	99.3	99.7
Redundancy	13.4	12.7	13.9
CC(1/2)	0.996		0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.07M CACODYLATE PH 6.8, 0.8M CALCIUM ACETATE, 13-15% PEG8000, AND 20% GLYCEROL