7FUO

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-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	2019-07-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 21 2 21
Unit cell lengths	46.852, 58.781, 163.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.331 - 1.810
R-factor	0.1999
Rwork	0.197
R-free	0.25920
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 (1.16rc1_3531)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.330	55.331	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.042	0.015	7.062
Rmeas	0.046	0.016	7.865
Total number of observations	262115
Number of reflections	40899	570	2185
<I/σ(I)>	14.54	74.58	0.13
Completeness [%]	96.7	98.4	71.5
Redundancy	6.409	5.161	5.055
CC(1/2)	1.000	1.000

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.