7FUQ

Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-phenylbenzimidazole-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	CCD
Collection date	2019-09-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99987
Spacegroup name	P 21 2 21
Unit cell lengths	48.039, 59.917, 126.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.894 - 1.757
R-factor	0.1878
Rwork	0.185
R-free	0.23370
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 (1.16rc1_3531)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.920	44.894	1.800
High resolution limit [Å]	1.760	7.860	1.760
Rmerge	0.083	0.031	2.763
Rmeas	0.090	0.034	2.991
Total number of observations	245683
Number of reflections	37158	500	2699
<I/σ(I)>	11.66	43.2	0.67
Completeness [%]	99.9	99.2	100
Redundancy	6.612	5.746	6.827
CC(1/2)	0.999	0.999	0.193

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.