7FUR

Crystal Structure of human cyclic GMP-AMP synthase in complex with 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99987
Spacegroup name	P 21 2 21
Unit cell lengths	46.886, 58.251, 127.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.950 - 1.700
R-factor	0.1908
Rwork	0.189
R-free	0.23790
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 (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.950	52.950	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.053	0.034	4.214
Rmeas	0.058	0.037	4.820
Total number of observations	243519
Number of reflections	38797	525	2576
<I/σ(I)>	11.91	36.14	0.29
Completeness [%]	99.0	99.2	90.7
Redundancy	6.277	5.703	4.088
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.