6MXE

Crystal structure of human STING (G230A, H232R, R293Q) in complex with Compound 18

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	2018-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	C 2 2 21
Unit cell lengths	69.850, 77.910, 124.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.010 - 2.470
R-factor	0.199
Rwork	0.196
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.150
Data scaling software	Aimless (0.5.28)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.010	2.478
High resolution limit [Å]	2.470	2.470
Rmerge	0.120	0.769
Rmeas	0.130	0.826
Rpim	0.051	0.325
Number of reflections	11594	1789
<I/σ(I)>	12.6	2.1
Completeness [%]	92.6	98.4
Redundancy	6.3	5.9
CC(1/2)	0.996	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	277	0.2 M CaCl2 29.0 v/v PEG 400 0.1 M TRIS 0.002 M DTT