8B2J

Crystal structure of human STING in complex with ADU-S100

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98004
Spacegroup name	P 21 21 21
Unit cell lengths	67.357, 67.368, 136.317
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.160 - 2.174
R-factor	0.2445
Rwork	0.242
R-free	0.28470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Internal structure
RMSD bond length	0.007
RMSD bond angle	0.930
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.160	2.310
High resolution limit [Å]	2.170	2.174
Rmerge		1.321
Number of reflections	28711	1436
<I/σ(I)>	12.6
Completeness [%]	92.9
Redundancy	6.6
CC(1/2)	0.998	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	20% PEG 3350, 0.04 M Citric acid, 0.06 M BIS-TRIS propane pH 6.4