7FUK

Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)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	2019-06-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.999820
Spacegroup name	P 21 2 21
Unit cell lengths	47.955, 59.802, 125.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.966 - 1.606
R-factor	0.1929
Rwork	0.191
R-free	0.23600
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]	62.970	62.966	1.650
High resolution limit [Å]	1.610	7.180	1.610
Rmerge	0.110	0.028	3.228
Rmeas	0.120	0.031	3.517
Total number of observations	314001
Number of reflections	48102	643	3499
<I/σ(I)>	8.93	39.7	0.44
Completeness [%]	99.8	99.4	100
Redundancy	6.528	5.594	6.437
CC(1/2)	0.999	0.999	0.148

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.