13RX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006344

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	88.655, 88.655, 39.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.330 - 1.040
R-factor	0.1604
Rwork	0.159
R-free	0.18230
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]	44.330	44.330	1.060
High resolution limit [Å]	1.040	5.700	1.040
Rmerge	0.059	0.023	2.546
Rmeas	0.064	0.025	2.775
Rpim	0.025	0.009	1.092
Total number of observations	953762	6660	45850
Number of reflections	147803	977	7245
<I/σ(I)>	12.4	61.9	0.7
Completeness [%]	100.0	99.8	99.5
Redundancy	6.5	6.8	6.3
CC(1/2)	1.000	1.000	0.430

Crystallization Conditions

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