7HDY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003650

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	2023-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.719, 88.719, 39.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.980
R-factor	0.1459
Rwork	0.145
R-free	0.15930
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]	44.360	44.360	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.038	0.026	1.110
Rmeas	0.041	0.029	1.316
Rpim	0.016	0.011	0.681
Total number of observations	1091328	8010	27342
Number of reflections	175953	1166	8341
<I/σ(I)>	17.5	65.3	0.8
Completeness [%]	99.8	99.8	96.2
Redundancy	6.2	6.9	3.3
CC(1/2)	1.000	0.999	0.536

Crystallization Conditions

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