7SSM

Crystal structure of human STING R232 in complex with compound 11

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	2018-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	110.080, 110.080, 36.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.230 - 1.960
R-factor	0.209
Rwork	0.207
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f5y
RMSD bond length	0.010
RMSD bond angle	1.060
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.840	2.120
High resolution limit [Å]	1.960	1.960
Rmerge	0.120	1.709
Rmeas	0.109	1.456
Rpim	0.030	0.408
Total number of observations		1303
Number of reflections	13213	109
<I/σ(I)>	15.5	1.6
Completeness [%]	80.4	19.9
Redundancy	12.6	11.4
CC(1/2)	0.999	0.717

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.2 M Na/K tartrate, 0.1 M MES pH 6.5