9J2X

Human cGAS catalytic domain bound with RU.521

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	2018-12-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	222.646, 48.391, 86.884
Unit cell angles	90.00, 112.58, 90.00

Refinement procedure

Resolution	43.440 - 2.290
R-factor	0.2549
Rwork	0.254
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.027
RMSD bond angle	1.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.320
High resolution limit [Å]	2.280	6.190	2.280
Rmerge	0.044	0.025	0.642
Rmeas	0.048	0.027	0.697
Rpim	0.019	0.010	0.269
Total number of observations	215529
Number of reflections	35603	2012	1750
<I/σ(I)>	14.6
Completeness [%]	91.5	98.1	91.9
Redundancy	6.1	6.6	6.4
CC(1/2)	1.000	0.998	0.952

Crystallization Conditions

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