7HDO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003637

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	88.841, 88.841, 39.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.420 - 1.030
R-factor	0.1627
Rwork	0.162
R-free	0.18070
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]	44.420	44.420	1.050
High resolution limit [Å]	1.030	5.640	1.030
Rmerge	0.102	0.043	2.637
Rmeas	0.112	0.046	2.892
Rpim	0.044	0.017	1.171
Total number of observations	964390	6784	41975
Number of reflections	151592	998	7246
<I/σ(I)>	6.5	24.8	0.4
Completeness [%]	99.8	99.9	96.5
Redundancy	6.4	6.8	5.8
CC(1/2)	0.998	0.999	0.324

Crystallization Conditions

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