5SRC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5198562500 - (R,R) and (R,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	2021-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.677, 88.677, 39.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.050
R-factor	0.1565
Rwork	0.156
R-free	0.17540
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]	39.660	39.660	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.045	0.024	1.241
Rmeas	0.049	0.026	1.354
Total number of observations	915778
Number of reflections	141438	5477	22652
<I/σ(I)>	15.42	63.38	1.28
Completeness [%]	99.8	99.7	99.2
Redundancy	6.475	6.25	6.286
CC(1/2)	1.000	0.999	0.728

Crystallization Conditions

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