7FTM

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetic acid

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	2018-04-29
Detector	PSI PILATUS 6M
Wavelength(s)	1.000010
Spacegroup name	P 21 2 21
Unit cell lengths	48.268, 59.837, 125.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.837 - 1.698
R-factor	0.1922
Rwork	0.190
R-free	0.23210
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_3139)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.840	59.837	1.740
High resolution limit [Å]	1.700	7.590	1.700
Rmerge	0.058	0.031	3.409
Rmeas	0.063	0.034	3.666
Total number of observations	296495
Number of reflections	40847	545	2967
<I/σ(I)>	14.88	49.35	0.52
Completeness [%]	99.9	98.7	99.9
Redundancy	7.259	5.921	7.462
CC(1/2)	0.999	0.999	0.199

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