5SQ2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2976440814 - (S) 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	88.654, 88.654, 39.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.050
R-factor	0.1404
Rwork	0.140
R-free	0.15840
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]	44.330	44.330	1.120
High resolution limit [Å]	1.050	3.150	1.050
Rmerge	0.038	0.022	0.624
Rmeas	0.042	0.024	0.680
Total number of observations	918283
Number of reflections	141882	5495	22748
<I/σ(I)>	19.11	65.15	2.5
Completeness [%]	99.8	99.7	99.4
Redundancy	6.472	6.311	6.278
CC(1/2)	1.000	1.000	0.917

Crystallization Conditions

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