6LRE

Human cGAS catalytic domain bound with compound 3

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	2019-05-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	213.607, 47.536, 87.758
Unit cell angles	90.00, 113.72, 90.00

Refinement procedure

Resolution	38.409 - 2.650
R-factor	0.2182
Rwork	0.215
R-free	0.26780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.003
RMSD bond angle	0.569
Data reduction software	HKL-2000
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.143	0.055	1.116
Rmeas	0.160	0.061	1.259
Rpim	0.070	0.027	0.570
Total number of observations	143068
Number of reflections	28415	1478	1383
<I/σ(I)>	6.6
Completeness [%]	99.4	97.6	99.6
Redundancy	5	5	4.6
CC(1/2)		0.995	0.528

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)