5SPB

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894404 - (R,R) and (S,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	2021-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.736, 88.736, 39.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.680 - 1.050
R-factor	0.1471
Rwork	0.146
R-free	0.16520
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]	39.680	39.680	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.081	0.053	1.002
Rmeas	0.088	0.058	1.094
Total number of observations	905736
Number of reflections	142013	5516	22543
<I/σ(I)>	8.55	26.39	1.04
Completeness [%]	99.7	99.9	98.3
Redundancy	6.378	6.224	6.224
CC(1/2)	0.998	0.998	0.768

Crystallization Conditions

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