8P45

Crystal structure of human STING in complex with the agonist MD1202D

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	2023-05-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	C 1 2 1
Unit cell lengths	89.490, 77.980, 35.420
Unit cell angles	90.00, 97.58, 90.00

Refinement procedure

Resolution	44.350 - 3.230
R-factor	0.2094
Rwork	0.207
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.553
Data reduction software	XDS (xdsapp v3.1.9)
Data scaling software	XDS (xdsapp v3.1.9)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.350	3.346
High resolution limit [Å]	3.230	3.230
Rmerge	0.300	1.940
Rmeas	0.314	2.096
Rpim	0.088	0.787
Number of reflections	3917	370
<I/σ(I)>	8.2	1.22
Completeness [%]	99.9	100
Redundancy	12.1	6.9
CC(1/2)	0.995	0.496

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	200 mM sodium chloride; 100 mM HEPES pH 7.5; 20 % w/v PEG 4000; 10 mM spermine, 10 mM spermidine, 10mM ornithine, 10 mM 1,4-diaminobutane