9K76

Crystal structure of human STING in complex with F2W

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	2021-05-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978530
Spacegroup name	C 2 2 21
Unit cell lengths	81.371, 87.638, 73.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.877 - 2.165
R-factor	0.198679150196
Rwork	0.195
R-free	0.22951
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f5w
RMSD bond length	0.007
RMSD bond angle	0.878
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.880	2.242
High resolution limit [Å]	2.165	2.165
Number of reflections	14129	1215
<I/σ(I)>	13.29
Completeness [%]	98.5
Redundancy	12.7
CC(1/2)	0.995	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.2 M calcium acetate, 20% w/v polyethylene glycol 3350, 0.1 M sodium acetate, pH 6.0