7HC4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3367

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	2023-04-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.784, 88.784, 39.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.000
R-factor	0.1424
Rwork	0.142
R-free	0.15830
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]	44.390	44.390	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.045	0.032	1.030
Rmeas	0.054	0.038	1.252
Total number of observations	1052686
Number of reflections	322272	12003	50257
<I/σ(I)>	9.47	33.72	0.74
Completeness [%]	98.8	98.6	95.1
Redundancy	3.266	3.389	2.888
CC(1/2)	0.999	0.998	0.570

Crystallization Conditions

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