7X9Q

Crystal structure of human STING complexed with compound BSP16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979183
Spacegroup name	I 1 2 1
Unit cell lengths	33.649, 54.502, 101.943
Unit cell angles	90.00, 98.40, 90.00

Refinement procedure

Resolution	33.080 - 2.400
R-factor	0.2163
Rwork	0.213
R-free	0.26740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ukm
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.950	47.950	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.082	0.058	0.644
Rmeas	0.102	0.074	0.786
Rpim	0.059	0.044	0.445
Total number of observations		357	2131
Number of reflections	12879	141	737
<I/σ(I)>	8.8	19.6	1.9
Completeness [%]	98.8	94.4	99.8
Redundancy	2.8	2.5	2.9
CC(1/2)	0.992	0.984	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	PEG3350