13RU

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006318

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	2024-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.709, 88.709, 39.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.110
R-factor	0.1742
Rwork	0.173
R-free	0.20070
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.350	44.350	1.130
High resolution limit [Å]	1.110	6.080	1.110
Rmerge	0.063	0.021	2.928
Rmeas	0.068	0.023	3.202
Rpim	0.027	0.009	1.283
Total number of observations	798850	5491	36630
Number of reflections	122140	811	5978
<I/σ(I)>	13.4	86.3	0.6
Completeness [%]	100.0	99.8	99.4
Redundancy	6.5	6.8	6.1
CC(1/2)	1.000	1.000	0.379

Crystallization Conditions

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