8G1J

Structure of Ternary Complex of cGAS with dsDNA and Bound ATP and ITP

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	2022-09-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	78.087, 98.484, 142.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.600 - 2.300
R-factor	0.2021
Rwork	0.201
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.082
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]	29.600	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.060	0.753
Rmeas	0.065	0.814
Rpim	0.025	0.305
Total number of observations	335046	31078
Number of reflections	49568	4486
<I/σ(I)>	15.9	2.6
Completeness [%]	99.9
Redundancy	6.8	6.9
CC(1/2)	0.999	0.845

Crystallization Conditions

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