7FU9

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chloro-5-pyridin-4-ylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

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	2019-03-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.999890
Spacegroup name	P 21 2 21
Unit cell lengths	47.656, 58.578, 126.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.119 - 1.668
R-factor	0.198
Rwork	0.195
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.580	53.119	1.710
High resolution limit [Å]	1.670	7.460	1.670
Rmerge	0.094	0.062	5.651
Rmeas	0.102	0.067	6.179
Total number of observations	270527
Number of reflections	41967	558	3046
<I/σ(I)>	7.95	25.93	0.29
Completeness [%]	99.9	99.3	99.8
Redundancy	6.446	5.805	6.096
CC(1/2)	0.998	0.997	0.195

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