7FUG

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	2019-05-03
Detector	PSI PILATUS 6M
Wavelength(s)	1.000050
Spacegroup name	P 1 21 1
Unit cell lengths	42.350, 156.610, 58.390
Unit cell angles	90.00, 93.48, 90.00

Refinement procedure

Resolution	46.753 - 2.106
R-factor	0.2012
Rwork	0.199
R-free	0.25300
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]	54.620	46.753	2.160
High resolution limit [Å]	2.110	9.420	2.110
Rmerge	0.057	0.019	3.524
Rmeas	0.068	0.023	4.198
Total number of observations	149493
Number of reflections	43600	511	3209
<I/σ(I)>	9.92	44.19	0.32
Completeness [%]	99.5	98.8	98.8
Redundancy	3.429	3.168	3.339
CC(1/2)	0.999	0.999

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