8SJ1

Structure of ternary complex of cGAS with dsDNA and bound 3'-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	77.184, 97.580, 142.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.740 - 2.810
R-factor	0.191
Rwork	0.188
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lez
RMSD bond length	0.010
RMSD bond angle	1.143
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]	29.580	2.960
High resolution limit [Å]	2.810	2.810
Rmerge	0.092	0.462
Rmeas	0.104	0.525
Rpim	0.047	0.239
Total number of observations	91081	13070
Number of reflections	22968	3364
<I/σ(I)>	9.2	2.6
Completeness [%]	85.7
Redundancy	4	3.9
CC(1/2)	0.997	0.847

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