7TWW

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at pH 6 (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	2021-06-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.7749
Spacegroup name	P 43
Unit cell lengths	88.396, 88.396, 39.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.200 - 0.900
R-factor	0.095
Rwork	0.094
R-free	0.10680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqo
RMSD bond length	0.011
RMSD bond angle	1.214
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XDS (Feb 5, 2021)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.200	0.933
High resolution limit [Å]	0.900	0.900
Rmerge	0.025	0.198
Number of reflections	227154	22513
<I/σ(I)>	36.47
Completeness [%]	99.8
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES pH 9.5, 28% PEG 3000