5RV3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000057162

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	2020-07-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.892, 88.892, 39.504
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.020
R-factor	0.1725
Rwork	0.172
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (0.94)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.450	1.080
High resolution limit [Å]	1.020	3.060	1.020
Rmerge	0.077	0.053	1.833
Rmeas	0.084	0.058	2.001
Total number of observations	995142
Number of reflections	155919	6031	24682
<I/σ(I)>	8.16	26.63	0.64
Completeness [%]	99.7	99.9	98.1
Redundancy	6.382	6.271	6.174
CC(1/2)	0.998	0.998	0.554

Crystallization Conditions

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