8AZO

Structure of SARS-CoV-2 NSP3 macrodomain in complex with beta-ethyl-ADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	59.644, 75.593, 82.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.820 - 1.900
R-factor	0.2029
Rwork	0.201
R-free	0.23160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wen
RMSD bond length	0.007
RMSD bond angle	0.985
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.820	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	29803	2892
<I/σ(I)>	8.52	1.97
Completeness [%]	98.3
Redundancy	10.9
CC(1/2)	0.997	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	291	1.8 M K2HPO4/NaH2PO4