7FTP

Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,7,9(13),10-hexaene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	P 21 21 2
Unit cell lengths	129.960, 51.960, 60.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.980 - 2.480
R-factor	0.227
Rwork	0.224
R-free	0.27700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	64.980	64.980	2.540
High resolution limit [Å]	2.480	11.090	2.480
Rmerge	0.071	0.039	2.255
Rmeas	0.077	0.043	2.439
Total number of observations	96808
Number of reflections	15040	210	1090
<I/σ(I)>	12.36	34	0.79
Completeness [%]	99.0	96.8	99.6
Redundancy	6.437	4.81	6.836
CC(1/2)	0.999	0.998	0.329

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	10-12 mg/mL protein in 25 mM Tris/HCl pH7.5, 500mM NaCl, 2mM TCEP, supplemented with 10x molar excess of ligand and, if needed, with 10 mM MgCl2 and 5mM ATP, then mixed 1:1 with reservoir of the Procomplex screen. Several conditions resulted in crystals