9CY0

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4206

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	2024-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.77487
Spacegroup name	P 1
Unit cell lengths	30.294, 39.784, 64.392
Unit cell angles	89.93, 77.81, 90.08

Refinement procedure

Resolution	39.780 - 0.800
R-factor	0.16
Rwork	0.159
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.997
Data reduction software	XDS (Jun. 30, 2023)
Data scaling software	XDS (Jun. 30, 2023)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.780	0.850
High resolution limit [Å]	0.800	0.800
Rmerge	0.031
Rmeas	0.043	0.470
Number of reflections	235533	17761
<I/σ(I)>	13.1
Completeness [%]	76.0
Redundancy	1.8
CC(1/2)	0.997	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	200 mM lithium acetate, 20% PEG 3350