7HFW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005216

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	2023-12-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.829, 88.829, 39.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.000
R-factor	0.1478
Rwork	0.147
R-free	0.16100
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]	44.410	44.410	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.058	0.028	1.507
Rmeas	0.063	0.030	1.678
Rpim	0.025	0.011	0.724
Total number of observations	1027145	7344	39667
Number of reflections	166063	1070	7695
<I/σ(I)>	12.5	42.5	0.7
Completeness [%]	99.8	99.8	96.7
Redundancy	6.4	6.9	5.2
CC(1/2)	0.999	0.999	0.449

Crystallization Conditions

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