7HC8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3763

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.764, 88.764, 39.626
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.010
R-factor	0.151
Rwork	0.150
R-free	0.16860
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]	39.700	39.700	1.070
High resolution limit [Å]	1.010	3.020	1.010
Rmerge	0.054	0.030	1.832
Rmeas	0.064	0.036	2.193
Total number of observations	1049474
Number of reflections	315164	11638	50895
<I/σ(I)>	8.61	37.7	0.56
Completeness [%]	99.3	98.6	99
Redundancy	3.33	3.4	3.248
CC(1/2)	0.999	0.998	0.395

Crystallization Conditions

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