7FTW

Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide

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	2018-12-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.999900
Spacegroup name	P 21 2 21
Unit cell lengths	45.294, 59.266, 162.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.266 - 2.208
R-factor	0.2142
Rwork	0.212
R-free	0.26080
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]	81.110	59.266	2.270
High resolution limit [Å]	2.210	9.870	2.210
Rmerge	0.054	0.019	2.473
Rmeas	0.058	0.020	2.683
Total number of observations	147647
Number of reflections	22784	318	1676
<I/σ(I)>	16.49	60.3	0.71
Completeness [%]	99.9	98.8	99.9
Redundancy	6.48	5.431	6.639
CC(1/2)	1.000	0.999	0.324

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.