7BF4

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-22
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00003
Spacegroup name	P 41
Unit cell lengths	72.529, 72.529, 33.346
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.260 - 1.550
R-factor	0.1401
Rwork	0.138
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ywk
RMSD bond length	0.018
RMSD bond angle	1.686
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]	36.260	36.260	1.600
High resolution limit [Å]	1.550	6.000	1.550
Rmerge	0.064	0.058	0.349
Rmeas	0.076	0.062	0.455
Rpim	0.030	0.024	0.244
Number of reflections	25315	484	2287
<I/σ(I)>	13.8		2.6
Completeness [%]	99.2	99.7	92.8
Redundancy	6.1	6.7	3.3
CC(1/2)	0.998	0.997	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293.15	30% PEG 4000, 0.2 M sodium acetate, 0.1 MgCl2, 0.1 M tris, pH 8.3