6LRK

Human cGAS catalytic domain bound with compound 40

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	216.188, 45.916, 84.960
Unit cell angles	90.00, 113.29, 90.00

Refinement procedure

Resolution	32.317 - 2.250
R-factor	0.189
Rwork	0.186
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lev
RMSD bond length	0.003
RMSD bond angle	0.593
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	PHENIX (1.12_282)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.147	0.084	1.194
Rmeas	0.161	0.091	1.324
Rpim	0.064	0.035	0.557
Total number of observations	321416
Number of reflections	54086	2984	2626
<I/σ(I)>	12.2
Completeness [%]	94.7	99.1	91.8
Redundancy	5.9	6.6	5.5
CC(1/2)		0.985	0.538

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)