7FTT

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	C 1 2 1
Unit cell lengths	218.774, 46.229, 89.751
Unit cell angles	90.00, 110.39, 90.00

Refinement procedure

Resolution	56.149 - 2.235
R-factor	0.2125
Rwork	0.209
R-free	0.28700
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]	84.130	56.149	2.290
High resolution limit [Å]	2.240	10.000	2.240
Rmerge	0.109	0.025	3.892
Rmeas	0.128	0.030	4.543
Total number of observations	152973
Number of reflections	41201	515	2986
<I/σ(I)>	6.95	34.2	0.32
Completeness [%]	99.6	99	99
Redundancy	3.713	3.309	3.73
CC(1/2)	0.999	1.000

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