5RU8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000154817

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	2020-07-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.636, 88.636, 39.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.320 - 1.000
R-factor	0.1428
Rwork	0.142
R-free	0.15580
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]	44.320	44.320	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.030	0.018	0.556
Rmeas	0.033	0.020	0.610
Total number of observations	1058476
Number of reflections	164488	6428	25059
<I/σ(I)>	23.54	79.21	2.73
Completeness [%]	98.9	99.9	93.7
Redundancy	6.435	6.395	5.885
CC(1/2)	1.000	1.000	0.925

Crystallization Conditions

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