7FTL

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	2018-04-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.999940
Spacegroup name	P 21 2 21
Unit cell lengths	44.962, 59.611, 164.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.000 - 2.200
R-factor	0.2385
Rwork	0.236
R-free	0.28680
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 (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	82.000	82.000	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.059	0.030	0.256
Rmeas	0.064	0.033	0.290
Total number of observations	153771
Number of reflections	22399	325	1209
<I/σ(I)>	13.98	33.02	3.67
Completeness [%]	96.4	99.1	71.5
Redundancy	6.865	5.975	6.058
CC(1/2)	0.996	0.995	0.992

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