5VDV

Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	173
Detector technology	PIXEL
Collection date	2016-07-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	217.448, 46.953, 89.733
Unit cell angles	90.00, 111.43, 90.00

Refinement procedure

Resolution	55.268 - 2.998
R-factor	0.2077
Rwork	0.205
R-free	0.25730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o67
RMSD bond length	0.002
RMSD bond angle	0.468
Data reduction software	Aimless
Data scaling software	Aimless (0.3.11)
Phasing software	REFMAC
Refinement software	PHENIX (dev_1999)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.268	83.530	4.240
High resolution limit [Å]	2.998	4.240	3.000
Rmerge	0.179	0.118	0.351
Rmeas	0.189	0.125	0.370
Rpim	0.061	0.040	0.117
Number of reflections	17370
<I/σ(I)>	11
Completeness [%]	100.0	100	100
Redundancy	9.9	9.9	9.9
CC(1/2)	0.994	0.994	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	18-20% PEG 3350, 0.2 M ammonium citrate pH 7