7TWF

Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8856
Spacegroup name	P 43
Unit cell lengths	89.224, 89.224, 40.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.900 - 1.100
R-factor	0.1141
Rwork	0.113
R-free	0.13460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqo
RMSD bond length	0.011
RMSD bond angle	1.179
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	XSCALE (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]	39.900	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.064	1.484
Number of reflections	128571	12721
<I/σ(I)>	11.83
Completeness [%]	99.9	99.82
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	100 mM CHES, pH 9.5, 32% PEG3000