7FUD

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	C 1 2 1
Unit cell lengths	218.340, 45.440, 88.960
Unit cell angles	90.00, 113.74, 90.00

Refinement procedure

Resolution	53.465 - 2.026
R-factor	0.1973
Rwork	0.194
R-free	0.24880
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 (1.15rc1_3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.440	53.465	2.080
High resolution limit [Å]	2.030	9.060	2.030
Rmerge	0.052	0.017	2.894
Rmeas	0.062	0.021	3.434
Total number of observations	175932
Number of reflections	52253	635	3792
<I/σ(I)>	11.73	50.16	0.38
Completeness [%]	99.2	97.2	97.6
Redundancy	3.367	2.964	3.384
CC(1/2)	0.999	0.999	0.117

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