7FU0

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-(trifluoromethyl)-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	2019-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 2 21
Unit cell lengths	44.401, 58.681, 160.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.681 - 1.969
R-factor	0.2187
Rwork	0.216
R-free	0.28010
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 (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.680	58.681	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.087	0.039	3.633
Rmeas	0.094	0.043	3.917
Total number of observations	214695
Number of reflections	30624	420	2234
<I/σ(I)>	10.02	33.29	0.53
Completeness [%]	99.9	99.1	100
Redundancy	7.011	5.543	7.203
CC(1/2)	0.997	0.996	0.276

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.