5SOI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000078036511 - (R) and (S) isomers

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	88.780, 88.780, 39.468
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.050
R-factor	0.1387
Rwork	0.138
R-free	0.15570
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]	44.390	44.390	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.031	0.020	0.549
Rmeas	0.033	0.022	0.599
Total number of observations	935308
Number of reflections	142951	5520	22949
<I/σ(I)>	24.07	83.17	3.06
Completeness [%]	99.8	99.5	99.6
Redundancy	6.543	6.419	6.371
CC(1/2)	1.000	0.999	0.936

Crystallization Conditions

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