7T9V

Crystal structure of hSTING with the agonist, SHR171032

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	2018-12-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.19499
Spacegroup name	C 1 2 1
Unit cell lengths	91.307, 80.884, 73.130
Unit cell angles	90.00, 89.99, 90.00

Refinement procedure

Resolution	60.545 - 2.680
R-factor	0.2069
Rwork	0.205
R-free	0.23520
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]	73.130	60.545	2.820
High resolution limit [Å]	2.680	8.470	2.680
Rmeas	0.118	0.040	1.746
Rpim	0.044	0.015	0.644
Number of reflections	14275	467	2093
<I/σ(I)>	9.4	33.1	1.1
Completeness [%]	94.9	93.6	95.9
Redundancy	7.3	7.2	7.3
CC(1/2)	0.998		0.628

Crystallization Conditions

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