5SSA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINClv000001jcNa - (r,r) isomer

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	88.667, 88.667, 39.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.150
R-factor	0.149
Rwork	0.148
R-free	0.17170
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]	39.650	39.650	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.074	0.052	0.502
Rmeas	0.080	0.057	0.544
Total number of observations	716643
Number of reflections	107905	4213	17293
<I/σ(I)>	9.93	25.62	1.99
Completeness [%]	99.9	99.9	99.8
Redundancy	6.641	6.732	6.662
CC(1/2)	0.998	0.997	0.954

Crystallization Conditions

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