6WOJ

Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-18
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	59.715, 83.165, 84.237
Unit cell angles	90.00, 94.37, 90.00

Refinement procedure

Resolution	42.000 - 2.200
R-factor	0.2019
Rwork	0.199
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6w02
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (dev_3846)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.410	48.410	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.130	0.028	0.670
Total number of observations	144767	2061	12584
Number of reflections	41586	614	3600
<I/σ(I)>	7.3	22.6	1.9
Completeness [%]	99.4	97.2	99.7
Redundancy	3.5	3.4	3.5
CC(1/2)	0.994	0.998	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	291	1.8 M NaH2PO4/K2HPO4, 0.1 M NDSB-256