7FUL

Crystal Structure of human cyclic GMP-AMP synthase in complex with 6-(2-chloro-4-methylphenyl)-3-[3-(methanesulfonamido)propyl]benzimidazole-4-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	2019-06-17
Detector	PSI PILATUS 6M
Wavelength(s)	0.999820
Spacegroup name	P 21 2 21
Unit cell lengths	47.821, 59.735, 125.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.913 - 2.296
R-factor	0.1946
Rwork	0.191
R-free	0.27320
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 (1.16rc1_3531)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.910	62.913	2.360
High resolution limit [Å]	2.300	10.270	2.300
Rmerge	0.153	0.036	1.732
Rmeas	0.167	0.040	2.006
Total number of observations	102546
Number of reflections	16696	236	1122
<I/σ(I)>	7.73	32.39	0.57
Completeness [%]	99.4	97.9	93.7
Redundancy	6.142	4.932	3.747
CC(1/2)	0.997	0.998	0.224

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.