5SSP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5459166285 - (R,R) and (S,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	88.693, 88.693, 39.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.150
R-factor	0.1324
Rwork	0.132
R-free	0.14950
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]	39.660	39.660	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.044	0.035	0.263
Rmeas	0.048	0.038	0.286
Total number of observations	729312
Number of reflections	107964	4178	17360
<I/σ(I)>	19.66	45.64	5.03
Completeness [%]	99.4	98.7	99.4
Redundancy	6.755	6.857	6.737
CC(1/2)	0.999	0.999	0.984

Crystallization Conditions

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