8G23

Structure of Ternary Complex of cGAS with dsDNA and Bound pppIpA

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	2022-08-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	77.720, 98.893, 142.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.680 - 2.710
R-factor	0.1944
Rwork	0.190
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.106
Data reduction software	XDS (20210205)
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP (11.7.03)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.680	2.840
High resolution limit [Å]	2.700	2.700
Rmerge	0.096	0.779
Rmeas	0.106	0.861
Rpim	0.045	0.362
Total number of observations	163259	20398
Number of reflections	30386	3771
<I/σ(I)>	10.7	2.1
Completeness [%]	99.0
Redundancy	5.4	5.4
CC(1/2)	0.998	0.740

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