7FUI

Crystal Structure of human cyclic GMP-AMP synthase in complex with (Z)-2-cyano-N-[4-(3-fluorophenyl)-5-methylsulfonylpyrimidin-2-yl]-3-hydroxy-3-(5-methyl-1,2-oxazol-4-yl)prop-2-enamide

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	2019-05-12
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 2 21
Unit cell lengths	50.741, 60.215, 128.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.990 - 1.740
R-factor	0.2113
Rwork	0.208
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.490
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.950	43.990	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.045	0.025	3.053
Rmeas	0.049	0.028	3.315
Total number of observations	266967
Number of reflections	41325	552	3025
<I/σ(I)>	15.13	48.1	0.57
Completeness [%]	99.9	98.9	100
Redundancy	6.46	5.493	6.617
CC(1/2)	0.999	0.999	0.275

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.