13RQ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004683

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	2023-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.724, 88.724, 39.642
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.990
R-factor	0.1468
Rwork	0.146
R-free	0.16100
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]	44.360	44.360	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.067	0.053	1.605
Rmeas	0.073	0.058	1.816
Rpim	0.029	0.022	0.825
Total number of observations	1077496	7583	33407
Number of reflections	170432	1131	7549
<I/σ(I)>	11.2	35.5	0.8
Completeness [%]	99.4	99.7	89.6
Redundancy	6.3	6.7	4.4
CC(1/2)	0.998	0.997	0.483

Crystallization Conditions

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