8SH8

Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.7749
Spacegroup name	P 43
Unit cell lengths	88.069, 88.069, 39.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.390 - 0.900
R-factor	0.1148
Rwork	0.114
R-free	0.12330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XDS (Jan 10, 2022)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (dev_4788)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.390	0.910
High resolution limit [Å]	0.900	0.900
Number of reflections	220438	7138
<I/σ(I)>	19.26	1.33
Completeness [%]	99.9	97.42
Redundancy	6.6	5.6
CC(1/2)	1.000	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	292	100 mM CHES pH 9.5, 28% PEG 3000