7HC9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-3762

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	88.837, 88.837, 39.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 1.050
R-factor	0.1559
Rwork	0.155
R-free	0.17730
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]	39.730	39.730	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.062	0.038	1.729
Rmeas	0.074	0.045	2.068
Total number of observations	934735
Number of reflections	277561	10330	44039
<I/σ(I)>	7.66	29.27	0.58
Completeness [%]	98.1	98.1	96.1
Redundancy	3.368	3.43	3.235
CC(1/2)	0.998	0.997	0.428

Crystallization Conditions

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