6O47

human cGAS core domain (K427E/K428E) bound with RU-521

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 64
Unit cell lengths	116.157, 116.157, 59.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.265 - 2.196
R-factor	0.1848
Rwork	0.181
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o68
RMSD bond length	0.005
RMSD bond angle	0.751
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.280
High resolution limit [Å]	2.000	2.200
Rmerge	0.079	0.601
Rmeas	0.083	0.648
Rpim	0.025	0.239
Number of reflections	23702	2322
<I/σ(I)>	33.9	4
Completeness [%]	99.8	98.8
Redundancy	10.5	7
CC(1/2)	0.998	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.064 M sodium citrate 7.0, 0.1 M HEPES, pH 7.0, 10% PEG5000MME