7BF3

Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine

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	2020-06-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00001
Spacegroup name	P 21 21 21
Unit cell lengths	39.222, 111.439, 195.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.990 - 2.000
R-factor	0.1775
Rwork	0.175
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ywk
RMSD bond length	0.013
RMSD bond angle	1.387
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]	48.990	48.990	2.070
High resolution limit [Å]	2.000	7.750	2.000
Rmerge	0.127	0.032	0.885
Rmeas	0.147	0.034	1.036
Rpim	0.053	0.013	0.376
Number of reflections	59412	1186	5774
<I/σ(I)>	10.9		2
Completeness [%]	100.0	99.7	100
Redundancy	7.5	6.9	7.5
CC(1/2)	0.998	0.999	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293.15	33% broad-molecular-weight PEG smears, 0.1 M MgCl2, 0.1 M tris, pH 7.0