5SSK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCkk00000cjQyM - (R,S) 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	88.755, 88.755, 39.458
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.150
R-factor	0.1258
Rwork	0.125
R-free	0.14460
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]	39.690	39.690	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.048	0.045	0.104
Rmeas	0.052	0.049	0.113
Total number of observations	738382
Number of reflections	109068	4228	17547
<I/σ(I)>	24.47	40.38	12.09
Completeness [%]	99.6	99.3	99.7
Redundancy	6.77	6.786	6.718
CC(1/2)	0.999	0.998	0.995

Crystallization Conditions

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