8A2I

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 2
Unit cell lengths	94.117, 117.282, 35.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.100 - 2.160
R-factor	0.2201
Rwork	0.218
R-free	0.25120
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	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.100	47.100	2.250
High resolution limit [Å]	2.120	6.300	2.120
Rmerge	0.150	0.051	1.285
Rmeas	0.164	0.056	1.494
Total number of observations	142559
Number of reflections	22258	999	2795
<I/σ(I)>	8.76	27.6	0.92
Completeness [%]	95.0	99.3	75.3
Redundancy	6.405	6.132	3.798
CC(1/2)	0.997	0.998	0.373

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	100 mM PIPES [pH 7.0], 100 mM magnesium formate dihydrate, 100 mM rubidium chloride, 25% (w/v) PEG smear high