7FU8

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	2019-03-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.999880
Spacegroup name	P 21 2 21
Unit cell lengths	46.959, 58.551, 163.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.130 - 1.718
R-factor	0.1934
Rwork	0.192
R-free	0.22710
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]	58.550	55.130	1.760
High resolution limit [Å]	1.720	7.680	1.720
Rmerge	0.044	0.024	4.316
Rmeas	0.048	0.027	4.678
Total number of observations	319953
Number of reflections	49116	655	3559
<I/σ(I)>	15.04	53.01	0.38
Completeness [%]	99.9	98.8	99.9
Redundancy	6.514	5.38	6.698
CC(1/2)	0.999	0.999	0.308

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