7LG7

Crystal structure of CoV-2 Nsp3 Macrodomain complex with PARG345

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	113.097, 113.097, 41.659
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.340 - 2.300
R-factor	0.1798
Rwork	0.178
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w02
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.340	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.137	2.482
Rmeas	0.144	2.616
Rpim	0.045	0.819
Number of reflections	13824	1335
<I/σ(I)>	13.49	1.05
Completeness [%]	91.7	76.7
Redundancy	10	9.9
CC(1/2)	0.998	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	60% ASO4,0.4% BME,50 mM MES 6.0,200 mM Imidazole /Malate 8.2