6MX3

Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 2 2 21
Unit cell lengths	70.200, 77.710, 125.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 1.362
R-factor	0.1883
Rwork	0.188
R-free	0.20230
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.020
Data scaling software	Aimless (0.3.6)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.700	1.367
High resolution limit [Å]	1.362	1.362
Rmerge	0.043	0.781
Rmeas	0.047	0.598
Rpim	0.018	0.232
Number of reflections	73216	20564
<I/σ(I)>	19.7	2.2
Completeness [%]	99.7	99.3
Redundancy	6.5	6.6
CC(1/2)	1.000	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	33.0 v/v PEG 400 0.1 M Tris hydrochloride pH 8.0 0.2 M calcium chloride