7HFN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004322

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	88.716, 88.716, 39.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.990
R-factor	0.1445
Rwork	0.144
R-free	0.15780
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]	44.360	44.360	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.078	0.062	1.268
Rmeas	0.085	0.067	1.439
Rpim	0.033	0.026	0.661
Total number of observations	1071361	7691	32680
Number of reflections	169453	1128	7604
<I/σ(I)>	9.6	27	0.6
Completeness [%]	99.4	99.9	90.4
Redundancy	6.3	6.8	4.3
CC(1/2)	0.997	0.995	0.570

Crystallization Conditions

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