6YWL

Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose

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	2020-04-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	38.395, 111.922, 195.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.830 - 2.500
R-factor	0.1906
Rwork	0.189
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wen
RMSD bond length	0.010
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.830	48.830	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge	0.199	0.055	0.930
Rmeas	0.235	0.061	1.102
Rpim	0.096	0.026	0.438
Number of reflections	30002	1084	4288
<I/σ(I)>	6.9		1.9
Completeness [%]	99.4	99	99.3
Redundancy	5.6	5.2	5.9
CC(1/2)	0.990	0.997	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	27% PEG 4000, 0.2M sodium acetate pH 7, 0.1M tris 8.0