8GIA

Crystal structure of SARS-CoV-2 (Covid-19) Nsp3 macrodomain in complex with TFMU-ADPr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	140.517, 36.668, 65.056
Unit cell angles	90.00, 101.21, 90.00

Refinement procedure

Resolution	68.920 - 1.860
R-factor	0.211
Rwork	0.208
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ywl
RMSD bond length	0.004
RMSD bond angle	0.728
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.920	1.900
High resolution limit [Å]	1.860	1.860
Rmerge	0.184	1.334
Rmeas	0.200
Rpim	0.077	0.542
Number of reflections	27691	1663
<I/σ(I)>	6.9
Completeness [%]	99.5	99.1
Redundancy	6.8	7
CC(1/2)	0.989	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	100 mM Tris-HCl, pH 8, 200 mM sodium acetate, 30% PEG4000