9VT0

Crystal structure of STING CTD complex with small molecular inhibitor DDO-88101

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	289.15
Detector technology	PIXEL
Collection date	2025-03-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97861
Spacegroup name	C 2 2 21
Unit cell lengths	81.730, 92.560, 73.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.740 - 3.000
R-factor	0.2586
Rwork	0.254
R-free	0.29610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.546
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]	35.740	2.480
High resolution limit [Å]	2.420	2.420
Rmerge	0.527	2.446
Rmeas	0.538	2.495
Rpim	0.109	0.490
Total number of observations	259747	20583
Number of reflections	10789	806
<I/σ(I)>	4.6	2.1
Completeness [%]	98.2
Redundancy	24.1	25.5
CC(1/2)	0.992	0.235

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	289.15	14.4%PEG8000 80mM Sodium cacodylate/Hydrochloric acid ph6.5 160mM Calcium acetate 20%Glycerol