7TWG

Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 153 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	89.211, 89.211, 40.261
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.900 - 1.100
R-factor	0.1064
Rwork	0.105
R-free	0.12630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7kqo
RMSD bond length	0.011
RMSD bond angle	1.167
Data reduction software	Adxv (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]	39.900	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.053	1.057
Number of reflections	128245	12742
<I/σ(I)>	14.17	1.33
Completeness [%]	99.7
Redundancy	14.17

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	100 mM CHES, pH 9.5, 32% PEG 3000