7FTY

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-phenylphenyl)methylamino]-5-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one:2,2,2-trifluoroacetic acid

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	2018-12-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.999890
Spacegroup name	P 21 2 21
Unit cell lengths	45.056, 59.243, 164.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.120 - 2.300
R-factor	0.233
Rwork	0.230
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.120	82.120	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.043	0.019	3.054
Rmeas	0.047	0.021	3.309
Total number of observations	129617
Number of reflections	20355	290	1477
<I/σ(I)>	16.1	48.63	0.6
Completeness [%]	99.9	99	100
Redundancy	6.368	5.334	6.712
CC(1/2)	0.999	0.999	0.169

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.