5VDU

Human cyclic GMP-AMP synthase (cGAS) in complex with Compound F2

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	216.415, 48.019, 86.466
Unit cell angles	90.00, 104.94, 90.00

Refinement procedure

Resolution	52.274 - 2.729
R-factor	0.2237
Rwork	0.222
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o67
RMSD bond length	0.002
RMSD bond angle	0.665
Data reduction software	Aimless
Data scaling software	Aimless (0.5.12)
Phasing software	REFMAC
Refinement software	PHENIX (dev_1999)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.274	83.540	2.880
High resolution limit [Å]	2.729	8.630	2.730
Rmerge	0.119	0.027	0.692
Rmeas	0.143	0.033	0.820
Rpim	0.078	0.018	0.437
Number of reflections	22940
<I/σ(I)>	10.8
Completeness [%]	98.5	95.6	99.6
Redundancy	3.3	3.1	3.4
CC(1/2)	0.991	0.998	0.696

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