5SSG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCpv000006Li5M - (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	88.764, 88.764, 39.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.370 - 1.150
R-factor	0.1402
Rwork	0.139
R-free	0.16260
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]	33.370	33.370	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.075	0.058	0.539
Rmeas	0.081	0.063	0.585
Total number of observations	724537
Number of reflections	108197	4177	17311
<I/σ(I)>	10.23	24.86	1.88
Completeness [%]	99.3	98.5	98.9
Redundancy	6.696	6.762	6.668
CC(1/2)	0.998	0.997	0.927

Crystallization Conditions

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