8A2K

human STING in complex with 2'-3'-cyclic-GMP-7-deaza(4-[(2-naphthyloxy)methyl]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	2021-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 2
Unit cell lengths	93.902, 117.256, 35.884
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.730 - 1.890
R-factor	0.2176
Rwork	0.215
R-free	0.25990
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]	49.730	49.730	2.000
High resolution limit [Å]	1.890	5.640	1.890
Rmerge	0.135	0.035	1.712
Rmeas	0.145	0.038	1.836
Total number of observations	258640
Number of reflections	32651	1384	5175
<I/σ(I)>	11.01	40.63	1.03
Completeness [%]	99.9	99.7	99.8
Redundancy	7.921	6.87	7.739
CC(1/2)	0.999	0.999	0.421

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, 10 mM EDTA, 100 mM tri-sodium citrate