7HFC

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004126

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	88.713, 88.713, 39.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 1.010
R-factor	0.1501
Rwork	0.149
R-free	0.16490
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	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.050	0.037	1.848
Rmeas	0.055	0.040	2.015
Rpim	0.021	0.015	0.790
Total number of observations	1057483	7479	49351
Number of reflections	159714	1067	7834
<I/σ(I)>	14.3	55.3	0.9
Completeness [%]	99.1	99.8	98.8
Redundancy	6.6	7	6.3
CC(1/2)	0.999	0.997	0.644

Crystallization Conditions

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