7HC7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4051

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	88.767, 88.767, 39.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 0.990
R-factor	0.143
Rwork	0.142
R-free	0.15800
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]	44.380	44.380	1.050
High resolution limit [Å]	0.990	2.960	0.990
Rmerge	0.047	0.034	1.020
Rmeas	0.056	0.040	1.251
Total number of observations	1075263
Number of reflections	331499	12368	51912
<I/σ(I)>	9.14	33.6	0.73
Completeness [%]	99.0	99.2	95.8
Redundancy	3.244	3.408	2.735
CC(1/2)	0.999	0.998	0.563

Crystallization Conditions

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