9D6G

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-3716

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	2023-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.774, 88.774, 39.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.000
R-factor	0.13
Rwork	0.129
R-free	0.14190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.899
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]	44.390	1.020
High resolution limit [Å]	1.000	1.000
Rmerge	0.043	0.624
Rmeas	0.047	0.704
Rpim	0.018	0.317
Total number of observations	1053412	32970
Number of reflections	165407	7252
<I/σ(I)>	18.6	1.7
Completeness [%]	99.3
Redundancy	6.4	4.5
CC(1/2)	0.999	0.756

Crystallization Conditions

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