9C8T

Crystal Structure of human cyclic GMP-AMP synthase in complex with AMPPNP and compound 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97
Spacegroup name	P 21 21 2
Unit cell lengths	126.426, 51.972, 59.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.210 - 1.470
R-factor	0.1877
Rwork	0.186
R-free	0.21210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.339
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.210	1.496
High resolution limit [Å]	1.470	1.471
Number of reflections	67719	3349
<I/σ(I)>	14.9
Completeness [%]	100.0	100
Redundancy	7.1	6.3
CC(1/2)	0.999	0.537

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M Tris pH 8.0, 0.1 M Lithium Sulfate, 20% PEG 4000