7FUP

Crystal Structure of human cyclic GMP-AMP synthase in complex with methyl 1-benzoyl-3-methyl-5-(1,2-oxazol-5-yl)pyrazole-4-carboxylate

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	2019-07-10
Detector	PSI PILATUS 6M
Wavelength(s)	1.00006
Spacegroup name	P 61 2 2
Unit cell lengths	102.353, 102.353, 242.377
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.073 - 2.411
R-factor	0.1809
Rwork	0.178
R-free	0.22670
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]	83.250	50.073	2.470
High resolution limit [Å]	2.410	10.780	2.410
Rmerge	0.205	0.029	9.900
Rmeas	0.211	0.030	10.444
Total number of observations	574971
Number of reflections	29746	442	2064
<I/σ(I)>	12.87	64.42	0.16
Completeness [%]	99.3	99.3	95.9
Redundancy	19.329	13.826	17.628
CC(1/2)	0.999	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.