8SJ2

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

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	2021-11-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 21 21 21
Unit cell lengths	78.634, 98.851, 142.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.720 - 2.230
R-factor	0.2002
Rwork	0.199
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lez
RMSD bond length	0.009
RMSD bond angle	1.019
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]	29.720	2.300
High resolution limit [Å]	2.230	2.230
Rmerge	0.076	0.702
Rmeas	0.082	0.768
Rpim	0.032	0.306
Total number of observations	366658	24921
Number of reflections	54457	4142
<I/σ(I)>	12.3	2.3
Completeness [%]	99.3
Redundancy	6.7	6
CC(1/2)	0.998	0.816

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