7FTS

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

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	2018-11-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000030
Spacegroup name	P 21 2 21
Unit cell lengths	45.676, 59.423, 163.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.112 - 2.215
R-factor	0.2226
Rwork	0.219
R-free	0.28140
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]	81.970	48.112	2.270
High resolution limit [Å]	2.220	9.910	2.220
Rmerge	0.069	0.034
Rmeas	0.075	0.038
Total number of observations	160531
Number of reflections	22835	320	1491
<I/σ(I)>	10.74	31.54
Completeness [%]	99.0	98.8	87.6
Redundancy	7.03	5.647	6.702
CC(1/2)	0.999	0.999	0.389

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