6LRJ

Human cGAS catalytic domain bound with compound 23

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	2019-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	214.825, 47.072, 87.020
Unit cell angles	90.00, 113.55, 90.00

Refinement procedure

Resolution	43.509 - 3.000
R-factor	0.2101
Rwork	0.208
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.002
RMSD bond angle	0.516
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.640
High resolution limit [Å]	2.600	7.050	2.600
Rmerge	0.143	0.065	1.391
Rmeas	0.161	0.073	1.562
Rpim	0.071	0.032	0.695
Total number of observations	116042
Number of reflections	24097	1294	1196
<I/σ(I)>	6.5
Completeness [%]	96.9	96.5	98.4
Redundancy	4.8	4.8	4.8
CC(1/2)		0.992	0.630

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)