5SSO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562519 - (R) and (S) isomers

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	88.635, 88.635, 39.358
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.330 - 1.150
R-factor	0.1375
Rwork	0.137
R-free	0.15660
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]	33.330	33.330	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.057	0.041	0.552
Rmeas	0.062	0.044	0.600
Total number of observations	728193
Number of reflections	108716	4243	17460
<I/σ(I)>	14.95	38.61	3.04
Completeness [%]	99.7	99.8	99.5
Redundancy	6.698	6.665	6.713
CC(1/2)	0.999	0.999	0.950

Crystallization Conditions

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