7FUN

Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-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	2019-06-22
Detector	PSI PILATUS 6M
Wavelength(s)	1.000050
Spacegroup name	P 21 2 21
Unit cell lengths	44.574, 59.125, 163.046
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.080 - 2.070
R-factor	0.243
Rwork	0.240
R-free	0.29400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.120	30.080	2.120
High resolution limit [Å]	2.070	9.260	2.070
Rmerge	0.040	0.024	2.953
Rmeas	0.043	0.027	3.202
Total number of observations	175042
Number of reflections	27202	376	2025
<I/σ(I)>	16.9	44.52	0.62
Completeness [%]	99.9	98.9	100
Redundancy	6.435	4.989	6.691
CC(1/2)	1.000	0.999	0.214

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.