7HF8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004329

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.706, 88.706, 39.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 0.990
R-factor	0.1536
Rwork	0.153
R-free	0.16660
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]	44.350	44.350	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.039	0.022	2.679
Rmeas	0.043	0.024	2.995
Rpim	0.017	0.009	1.309
Total number of observations	1101041	7873	38232
Number of reflections	169728	1133	7682
<I/σ(I)>	17.3	85.2	0.5
Completeness [%]	99.4	99.8	91.1
Redundancy	6.5	6.9	5
CC(1/2)	1.000	0.999	0.376

Crystallization Conditions

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