5SS4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU

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	88.653, 88.653, 39.084
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.150
R-factor	0.1432
Rwork	0.142
R-free	0.15890
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	0.068	0.060	0.368
Rmeas	0.074	0.065	0.399
Total number of observations	728127
Number of reflections	107858	4214	17277
<I/σ(I)>	13.23	29.67	3.31
Completeness [%]	99.9	99.9	99.6
Redundancy	6.751	6.816	6.694
CC(1/2)	0.998	0.996	0.969

Crystallization Conditions

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