7FUE

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[[2-chloro-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-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	2019-05-03
Detector	PSI PILATUS 6M
Wavelength(s)	1.000020
Spacegroup name	P 21 2 21
Unit cell lengths	45.175, 59.274, 163.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.720 - 2.169
R-factor	0.209
Rwork	0.206
R-free	0.26960
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 (dev_3488)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.690	55.720	2.230
High resolution limit [Å]	2.170	9.700	2.170
Rmerge	0.037	0.022	2.372
Rmeas	0.040	0.024	2.592
Total number of observations	154142
Number of reflections	24086	328	1740
<I/σ(I)>	18.54	51.57	0.73
Completeness [%]	99.8	97	100
Redundancy	6.4	5.174	6.213
CC(1/2)	0.999	0.999	0.218

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