8G2P

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	78.219, 99.102, 141.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.773 - 2.521
Rwork	0.190
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.868
Data reduction software	XDS (20210205)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.780	29.760	2.620
High resolution limit [Å]	2.520	9.090	2.520
Rmerge	0.071	0.027	0.696
Rmeas	0.083	0.032	0.820
Rpim	0.044	0.017	0.429
Number of reflections	37823	871	4211
<I/σ(I)>	14.7
Completeness [%]	99.5
Redundancy	6.7	6	6.7
CC(1/2)	0.999	0.999	0.785

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