8IME

Human cGAS catalytic domain bound with baicalin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	216.872, 47.360, 87.993
Unit cell angles	90.00, 111.95, 90.00

Refinement procedure

Resolution	36.120 - 2.630
R-factor	0.2195
Rwork	0.217
R-free	0.27570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.519
Data reduction software	HKL-3000 (3.25)
Data scaling software	HKL-3000
Phasing software	PHASER (2.61)
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.630	7.190	2.650
Rmerge	0.082	0.041	1.410
Rmeas	0.089	0.045	1.551
Rpim	0.035	0.018	0.635
Number of reflections	25062	1337	1203
<I/σ(I)>	7.9
Completeness [%]	99.8	99.6	99.3
Redundancy	6.5	6.1	5.7
CC(1/2)	0.997	0.997	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	18-20% V/V PEG 3350, 0.2 M AMMONIUM CIRTATE (pH 7)