7HHU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000528

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	2023-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.893, 88.893, 39.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.030
R-factor	0.1581
Rwork	0.157
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.15)
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	1.050
High resolution limit [Å]	1.030	5.640	1.030
Rmerge	0.090	0.032	1.021
Rmeas	0.099	0.034	1.120
Rpim	0.039	0.013	0.452
Total number of observations	977315	6850	42101
Number of reflections	152504
<I/σ(I)>	9.4	35.1	1.3
Completeness [%]	99.7	99.8	94.8
Redundancy	6.4	6.8	5.9
CC(1/2)	0.999	0.999	0.346

Crystallization Conditions

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