7FUF

Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-benzyl-2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-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	2019-05-04
Detector	PSI PILATUS 6M
Wavelength(s)	1.000020
Spacegroup name	P 21 2 21
Unit cell lengths	45.477, 59.582, 165.118
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.582 - 1.919
R-factor	0.205
Rwork	0.203
R-free	0.24510
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]	82.560	59.582	1.970
High resolution limit [Å]	1.920	8.580	1.920
Rmerge	0.051	0.026	3.103
Rmeas	0.056	0.030	3.374
Total number of observations	213234
Number of reflections	35251	479	2582
<I/σ(I)>	12.32	35.1	0.51
Completeness [%]	99.8	99.2	99.9
Redundancy	6.049	5.344	6.483
CC(1/2)	0.998	0.997	0.472

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