5SSC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCk500000doQ8X

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	88.777, 88.777, 39.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.750 - 1.150
R-factor	0.1465
Rwork	0.145
R-free	0.16650
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]	35.750	35.750	1.220
High resolution limit [Å]	1.150	3.440	1.150
Rmerge	0.070	0.053	0.548
Rmeas	0.076	0.058	0.595
Total number of observations	718043
Number of reflections	107890	4208	17294
<I/σ(I)>	10.91	27.89	2.09
Completeness [%]	99.8	99.9	99.4
Redundancy	6.655	6.697	6.684
CC(1/2)	0.999	0.998	0.940

Crystallization Conditions

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