7HFE

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004128

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	88.801, 88.801, 39.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.710 - 0.990
R-factor	0.153
Rwork	0.152
R-free	0.16670
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]	44.400	44.400	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.049	0.032	2.179
Rmeas	0.054	0.034	2.438
Rpim	0.021	0.013	1.069
Total number of observations	1107449	7970	37802
Number of reflections	171053	1132	7691
<I/σ(I)>	14.5	61.3	0.6
Completeness [%]	99.4	99.8	91.3
Redundancy	6.5	7	4.9
CC(1/2)	0.999	0.999	0.426

Crystallization Conditions

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