7HDX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003648

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	88.948, 88.948, 39.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.080
R-factor	0.1575
Rwork	0.157
R-free	0.17550
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]	44.470	44.470	1.100
High resolution limit [Å]	1.080	5.920	1.080
Rmerge	0.069	0.031	1.969
Rmeas	0.076	0.033	2.152
Rpim	0.030	0.013	0.856
Total number of observations	839453	6033	37934
Number of reflections	132541	889	6217
<I/σ(I)>	10.9	41.5	0.7
Completeness [%]	99.7	99.8	94.7
Redundancy	6.3	6.8	6.1
CC(1/2)	0.999	0.999	0.357

Crystallization Conditions

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