9D6I

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-4317

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.755, 88.755, 39.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 0.970
R-factor	0.1288
Rwork	0.128
R-free	0.13770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.885
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]	44.380	0.990
High resolution limit [Å]	0.970	0.970
Rmerge	0.065	0.606
Rmeas	0.071	0.725
Rpim	0.028	0.384
Total number of observations	1100504	26518
Number of reflections	180535	8522
<I/σ(I)>	11.8	0.9
Completeness [%]	99.7
Redundancy	6.1	3.1
CC(1/2)	0.998	0.717

Crystallization Conditions

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