7HHT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000372

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	2022-12-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.649, 88.649, 39.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.320 - 1.020
R-factor	0.1378
Rwork	0.137
R-free	0.15740
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]	44.320	44.320	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.044	0.025	0.648
Rmeas	0.048	0.028	0.714
Rpim	0.019	0.010	0.293
Total number of observations	1010568	7054	42800
Number of reflections	156275
<I/σ(I)>	19.5	55.5	2.4
Completeness [%]	99.8	99.8	97.7
Redundancy	6.5	6.8	5.7
CC(1/2)	0.999	0.999	0.869

Crystallization Conditions

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