5SS3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCnu000001eLaQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.870, 88.870, 39.211
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.870 - 1.150
R-factor	0.1565
Rwork	0.155
R-free	0.17960
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.870	35.870	1.220
High resolution limit [Å]	1.150	3.450	1.150
Rmerge	0.101	0.068	1.003
Rmeas	0.110	0.074	1.089
Total number of observations	719651
Number of reflections	108401	4215	17420
<I/σ(I)>	7.65	20.22	1.21
Completeness [%]	99.9	99.9	99.8
Redundancy	6.639	6.755	6.643
CC(1/2)	0.997	0.996	0.862

Crystallization Conditions

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