5SPA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894417 - (R,R) and (S,S) isomers

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.704, 88.704, 39.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.970 - 1.050
R-factor	0.138
Rwork	0.137
R-free	0.15500
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]	35.970	35.970	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.051	0.034	0.615
Rmeas	0.056	0.037	0.671
Total number of observations	909534
Number of reflections	141947	5508	22727
<I/σ(I)>	14.18	42.1	1.97
Completeness [%]	99.8	99.8	99.3
Redundancy	6.408	6.26	6.258
CC(1/2)	0.999	0.999	0.894

Crystallization Conditions

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