6LRL

Human cGAS catalytic domain bound with compound s2

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	2019-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	215.412, 47.985, 87.926
Unit cell angles	90.00, 112.09, 90.00

Refinement procedure

Resolution	40.736 - 2.655
R-factor	0.2559
Rwork	0.254
R-free	0.29040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.002
RMSD bond angle	0.530
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.115	0.073	0.530
Rmeas	0.126	0.080	0.596
Rpim	0.051	0.033	0.266
Total number of observations	151793
Number of reflections	24328	1311	1128
<I/σ(I)>	8.2
Completeness [%]	99.3	99.7	93.6
Redundancy	6.2	6.1	4.8
CC(1/2)		0.984	0.831

Crystallization Conditions

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