5SQ4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364980062 - (R) isomer

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	88.807, 88.807, 39.521
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.720 - 1.050
R-factor	0.1322
Rwork	0.132
R-free	0.14730
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]	39.720	39.720	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.041	0.027	0.455
Rmeas	0.045	0.029	0.497
Total number of observations	912880
Number of reflections	142177	5486	22642
<I/σ(I)>	18.4	54.42	2.98
Completeness [%]	99.6	99.2	98.6
Redundancy	6.421	6.242	6.299
CC(1/2)	0.999	0.999	0.945

Crystallization Conditions

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