9CXY

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-1500

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	88.883, 88.883, 39.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 1.030
R-factor	0.1437
Rwork	0.143
R-free	0.16060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.882
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]	44.440	44.400	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.032	0.020	1.125
Rmeas	0.045	0.028	1.591
Number of reflections	151995	3039	13121
<I/σ(I)>	6.86
Completeness [%]	99.7
Redundancy	6.1
CC(1/2)	0.999	0.998	0.283

Crystallization Conditions

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