8ORW

Crystal structure of human STING in complex with the agonist MD1203

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	2023-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	89.442, 78.145, 35.937
Unit cell angles	90.00, 97.44, 90.00

Refinement procedure

Resolution	44.340 - 2.950
R-factor	0.2205
Rwork	0.219
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.529
Data reduction software	XDS (xdsapp 3.1.9)
Data scaling software	XDS (xdsapp 3.1.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.340	3.055
High resolution limit [Å]	2.950	2.950
Rmerge	0.385	2.025
Rmeas	0.418	2.197
Rpim	0.161	0.841
Number of reflections	4988	494
<I/σ(I)>	6.43	0.77
Completeness [%]	95.1	93.23
Redundancy	6.4	6.4
CC(1/2)	0.985	0.455

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% w/v PEG 8.000; 200 mM lithium chloride; 100 mM Tris, pH 8.0