7FU1

Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-[3-[[(5-bromo-2-hydroxybenzoyl)amino]methyl]phenyl]-2-methylpyrazole-3-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	2019-02-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 2 21
Unit cell lengths	45.355, 59.530, 162.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.530 - 2.074
R-factor	0.2253
Rwork	0.223
R-free	0.27570
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 (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.530	59.530	2.130
High resolution limit [Å]	2.070	9.280	2.070
Rmerge	0.077	0.037	6.743
Rmeas	0.084	0.041	7.262
Total number of observations	176032
Number of reflections	27059	380	1970
<I/σ(I)>	9.61	24.61	0.45
Completeness [%]	98.0	99.2	97.7
Redundancy	6.505	6.068	7.259
CC(1/2)	0.998	0.997	0.252

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.