5SP3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer

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	2020-08-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77492
Spacegroup name	P 43
Unit cell lengths	88.854, 88.854, 39.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.430 - 1.010
R-factor	0.142
Rwork	0.141
R-free	0.15980
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]	44.430	44.430	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.074	0.057	1.740
Rmeas	0.080	0.061	1.895
Total number of observations	1082589
Number of reflections	162007	6260	25647
<I/σ(I)>	10.14	32.11	0.81
Completeness [%]	99.6	99.8	97.8
Redundancy	6.682	6.744	6.343
CC(1/2)	0.998	0.997	0.577

Crystallization Conditions

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