5SP6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398580

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.77488
Spacegroup name	P 43
Unit cell lengths	88.377, 88.377, 38.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.520 - 1.070
R-factor	0.174
Rwork	0.172
R-free	0.20420
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]	39.520	39.520	1.140
High resolution limit [Å]	1.070	3.200	1.070
Rmerge	0.107	0.061	1.610
Rmeas	0.116	0.066	1.767
Total number of observations	825415
Number of reflections	130600	5085	20802
<I/σ(I)>	6.81	26.03	0.69
Completeness [%]	99.4	99.8	98.4
Redundancy	6.32	6.076	5.936
CC(1/2)	0.997	0.996	0.481

Crystallization Conditions

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