7FU4

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-fluoro-4-phenylphenyl)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	2019-02-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 2 21
Unit cell lengths	45.171, 59.343, 163.233
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.535 - 1.926
R-factor	0.2099
Rwork	0.207
R-free	0.25880
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]	43.530	43.535	1.980
High resolution limit [Å]	1.930	8.610	1.930
Rmerge	0.042	0.027	2.050
Rmeas	0.046	0.030	2.222
Total number of observations	223044
Number of reflections	34187	465	2513
<I/σ(I)>	17.12	52.78	0.71
Completeness [%]	99.9	98.7	100
Redundancy	6.524	5.155	6.748
CC(1/2)	0.999	0.999	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.