8SJ0

Structure of ternary complex of cGAS with dsDNA and bound 2'-dATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9202
Spacegroup name	P 21 21 21
Unit cell lengths	77.503, 98.300, 143.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 2.550
R-factor	0.1943
Rwork	0.192
R-free	0.23720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lez
RMSD bond length	0.010
RMSD bond angle	1.105
Data reduction software	XDS (20210205)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	2.670
High resolution limit [Å]	2.550	2.550
Rmerge	0.081	0.745
Rmeas	0.088	0.809
Rpim	0.034	0.313
Total number of observations	242193	27336
Number of reflections	36058	4192
<I/σ(I)>	13.2	2.4
Completeness [%]	99.4
Redundancy	6.7	6.5
CC(1/2)	0.998	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.2 M ammonium acetate, 32% MPD, 0.1 M Bis-Tris pH 6.5