8A2J

human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-biphenylyl)-AMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-05
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	94.290, 116.910, 35.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.020 - 2.320
R-factor	0.2264
Rwork	0.225
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ksy
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.020	36.020	2.600
High resolution limit [Å]	2.320	7.280	2.450
Rmerge	0.193	0.058	1.869
Rmeas	0.213	0.063	2.077
Number of reflections	21423	648	2058
<I/σ(I)>	6.7	22.98	0.79
Completeness [%]	95.2	97.4	84.3
Redundancy	5.417	5.693	4.805
CC(1/2)	0.993	0.998	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM citric acid, 20% (w/v) PEG 6000