9CXZ

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1501

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	2023-04-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.897, 88.897, 39.408
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.020
R-factor	0.1435
Rwork	0.143
R-free	0.15960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.895
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	Inner shell	Outer shell
Low resolution limit [Å]	44.450	44.450	1.080
High resolution limit [Å]	1.020	3.050	1.020
Rmerge	0.032	0.024	0.762
Rmeas	0.046	0.034	1.078
Number of reflections	156117	3777	14817
<I/σ(I)>	7.02
Completeness [%]	99.7
Redundancy	6.5
CC(1/2)	0.998	0.996	0.664

Crystallization Conditions

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