7HFG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004308

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.802, 88.802, 39.479
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.040
R-factor	0.1504
Rwork	0.150
R-free	0.16630
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	1.050
High resolution limit [Å]	1.030	5.640	1.030
Rmerge	0.070	0.045	2.130
Rmeas	0.076	0.049	2.332
Rpim	0.030	0.018	0.932
Total number of observations	981475	6854	43571
Number of reflections	151766	1003	7213
<I/σ(I)>	9.9	31.9	0.5
Completeness [%]	99.8	99.9	96
Redundancy	6.5	6.8	6
CC(1/2)	0.998	0.998	0.343

Crystallization Conditions

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