7HE6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003660

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	88.872, 88.872, 39.576
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 1.070
R-factor	0.1612
Rwork	0.160
R-free	0.18080
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]	44.440	44.440	1.090
High resolution limit [Å]	1.070	5.860	1.070
Rmerge	0.134	0.051	2.110
Rmeas	0.146	0.056	2.302
Rpim	0.058	0.022	0.907
Total number of observations	867731	5912	39149
Number of reflections	135874	906	6337
<I/σ(I)>	6	20.4	0.5
Completeness [%]	99.7	99.8	95.6
Redundancy	6.4	6.5	6.2
CC(1/2)	0.995	0.997	0.336

Crystallization Conditions

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