7BF5

Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	38.617, 111.339, 195.184
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 2.050
R-factor	0.1792
Rwork	0.177
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ywk
RMSD bond length	0.014
RMSD bond angle	1.426
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.800	48.800	2.120
High resolution limit [Å]	2.050	7.940	2.050
Rmerge	0.141	0.044	0.839
Rmeas	0.166	0.048	0.998
Rpim	0.064	0.019	0.387
Number of reflections	53878	1047	5196
<I/σ(I)>	8.3		1.9
Completeness [%]	99.7	98.2	99.8
Redundancy	6.2	5.9	6.3
CC(1/2)	0.995	0.998	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	30% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0