5SP4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398572

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	2021-02-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77487
Spacegroup name	P 43
Unit cell lengths	88.670, 88.670, 39.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.060
R-factor	0.1591
Rwork	0.158
R-free	0.17760
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	1.120
High resolution limit [Å]	1.060	3.160	1.060
Rmerge	0.113	0.095	1.342
Rmeas	0.122	0.103	1.468
Total number of observations	929802
Number of reflections	139186	5416	22205
<I/σ(I)>	6.87	18.81	0.69
Completeness [%]	99.8	99.9	99
Redundancy	6.68	7.043	6.185
CC(1/2)	0.995	0.992	0.604

Crystallization Conditions

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