7FU3

Crystal Structure of human cyclic GMP-AMP synthase in complex with 8-chloro-2-(2-hydroxyphenyl)quinoline-4-carboxylic 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	2019-02-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.999990
Spacegroup name	P 21 2 21
Unit cell lengths	47.798, 58.695, 124.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.695 - 1.822
R-factor	0.1971
Rwork	0.194
R-free	0.26440
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]	58.700	58.695	1.870
High resolution limit [Å]	1.820	8.150	1.820
Rmerge	0.086	0.019	6.956
Rmeas	0.093	0.021	7.616
Total number of observations	208031
Number of reflections	32267	437	2341
<I/σ(I)>	10.99	55.04	0.23
Completeness [%]	99.9	98.9	99.9
Redundancy	6.447	5.352	6.066
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.