5SP2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers

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	88.744, 88.744, 39.597
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 0.970
R-factor	0.1391
Rwork	0.138
R-free	0.15450
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]	39.690	39.690	1.030
High resolution limit [Å]	0.970	2.900	0.970
Rmerge	0.063	0.050	1.847
Rmeas	0.068	0.054	2.006
Total number of observations	1225657
Number of reflections	182937	7071	29407
<I/σ(I)>	11.44	35.81	0.83
Completeness [%]	100.0	99.9	99.8
Redundancy	6.7	6.696	6.547
CC(1/2)	0.998	0.997	0.584

Crystallization Conditions

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