7HF3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004064

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	2023-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.779, 88.779, 39.374
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 0.990
R-factor	0.1519
Rwork	0.151
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	Aimless (0.7.15)
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]	44.390	44.390	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.064	0.038	1.978
Rmeas	0.070	0.041	2.267
Rpim	0.027	0.015	1.083
Total number of observations	1067377	7772	31534
Number of reflections	169879	1131	7793
<I/σ(I)>	10	36.2	0.4
Completeness [%]	99.6	99.8	92.6
Redundancy	6.3	6.9	4
CC(1/2)	0.999	0.998	0.356

Crystallization Conditions

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