8SI0

Structure of binary complex of human cGAS and bound cGAMP

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	2022-02-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 2 21
Unit cell lengths	47.927, 59.657, 125.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.850 - 2.700
R-factor	0.2231
Rwork	0.217
R-free	0.27960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o67
RMSD bond length	0.009
RMSD bond angle	1.121
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]	27.850	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.064	0.161
Rmeas	0.072	0.182
Rpim	0.032	0.083
Total number of observations	47898	6487
Number of reflections	10385	1374
<I/σ(I)>	15.3	7.3
Completeness [%]	99.7
Redundancy	4.6	4.7
CC(1/2)	0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298.15	5 mM magnesium chloride, 0.1 M Tris-HCl, pH 8.5, 8% w/v PEG8000