5SP1

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001472868186

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.72931
Spacegroup name	P 43
Unit cell lengths	88.799, 88.799, 39.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 1.030
R-factor	0.1558
Rwork	0.155
R-free	0.17280
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]	39.710	39.710	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.103	0.065	2.513
Rmeas	0.112	0.070	2.726
Total number of observations	1022902
Number of reflections	152158	5884	24472
<I/σ(I)>	6.77	26.01	0.55
Completeness [%]	100.0	100	99.9
Redundancy	6.723	6.488	6.65
CC(1/2)	0.998	0.996	0.452

Crystallization Conditions

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