7FTV

Crystal Structure of human cyclic GMP-AMP synthase in complex with 5-bromo-2-hydroxy-N-(quinolin-6-ylmethyl)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	45.336, 59.616, 162.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.616 - 1.875
R-factor	0.2144
Rwork	0.212
R-free	0.25330
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]	59.620	59.616	1.920
High resolution limit [Å]	1.880	8.390	1.880
Rmerge	0.044	0.020	3.641
Rmeas	0.048	0.022	3.947
Total number of observations	238294
Number of reflections	37042	500	2699
<I/σ(I)>	17.26	58.53	0.51
Completeness [%]	99.8	98.6	100
Redundancy	6.433	5.744	6.663
CC(1/2)	0.999	0.999	0.178

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