9VT6

Crystal structure of STING CTD complex with small molecular inhibitor DDO-88109

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	289.15
Detector technology	PIXEL
Collection date	2025-05-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	C 2 2 21
Unit cell lengths	80.770, 90.140, 73.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.160 - 3.000
R-factor	0.2488
Rwork	0.245
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.160	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.338	0.807
Rmeas	0.355	0.841
Rpim	0.106	0.236
Total number of observations	77170	6438
Number of reflections	6693	511
<I/σ(I)>	10.5	3.1
Completeness [%]	98.2
Redundancy	11.5	12.6
CC(1/2)	0.983	0.355

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	14.4%PEG8000 80mM Sodium cacodylate/Hydrochloric acid ph6.5 160mM Calcium acetate 22.5%Glycerol