7KXB

Crystal structure of SARS-CoV-2 Nsp3 Macrodomain complex with PARG329

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 31 2 1
Unit cell lengths	113.636, 113.636, 39.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.550 - 1.550
R-factor	0.1619
Rwork	0.161
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wey
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]	36.550	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.129	3.305
Rmeas	0.137	3.506
Rpim	0.044	1.156
Number of reflections	74399	4229
<I/σ(I)>	10.39	0.95
Completeness [%]	96.0	88.29
Redundancy	9.6	9.1
CC(1/2)	0.999	0.394

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		288	60% ASO4 0.4% BME 50 mM MES pH 6.0 200 mM Imidazole /Malate pH 8.6