7X9P

Crystal structure of human STING complexed with compound BSP17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	I 1 2 1
Unit cell lengths	33.321, 53.983, 100.013
Unit cell angles	90.00, 98.55, 90.00

Refinement procedure

Resolution	28.140 - 2.700
R-factor	0.2494
Rwork	0.248
R-free	0.27900
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]	49.450	49.450	2.830
High resolution limit [Å]	2.700	8.960	2.700
Rmerge	0.107	0.064	0.372
Rmeas	0.139	0.084	0.479
Rpim	0.088	0.054	0.299
Total number of observations		290	1409
Number of reflections	7915	125	620
<I/σ(I)>	7	11.5	3.2
Completeness [%]	95.1	89.6	96.3
Redundancy	2.2	2.3	2.3
CC(1/2)	0.982	0.980	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	PEG3350