8SJ8

Structure of binary complex of human cGAS and bound ppp(2'-5')GpG

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	2022-03-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9793
Spacegroup name	P 21 2 21
Unit cell lengths	47.766, 59.584, 124.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.980 - 2.500
R-factor	0.2197
Rwork	0.214
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4k8v
RMSD bond length	0.009
RMSD bond angle	1.095
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]	28.980	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.171
Rmeas	0.069	0.187
Rpim	0.028	0.075
Total number of observations		8463
Number of reflections	23430	1413
<I/σ(I)>	17.6	8.1
Completeness [%]	98.8
Redundancy	5.8	6
CC(1/2)	0.998	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298.15	5mM magnesium chloride, 0.1M Tris-HCl pH8.5, and 8% (w/v) PEG8000