7HC6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3764

This is a non-PDB format compatible entry.

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	2023-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.896, 88.896, 39.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.030
R-factor	0.1447
Rwork	0.144
R-free	0.15950
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.450	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.072	0.047	1.320
Rmeas	0.086	0.056	1.583
Total number of observations	981404
Number of reflections	298061	11042	47953
<I/σ(I)>	6.41	20.92	0.61
Completeness [%]	99.2	98.5	98.4
Redundancy	3.293	3.35	3.226
CC(1/2)	0.997	0.996	0.449

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	292	100 mM CHES, 28% PEG 3000