7HF9

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004194

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	88.803, 88.803, 39.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.010
R-factor	0.1482
Rwork	0.147
R-free	0.16240
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]	44.400	44.400	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.040	0.026	1.568
Rmeas	0.043	0.028	1.711
Rpim	0.017	0.010	0.675
Total number of observations	1054177	7538	48935
Number of reflections	160689	1071	7822
<I/σ(I)>	17.7	71.4	1.1
Completeness [%]	99.6	99.9	98.5
Redundancy	6.6	7	6.3
CC(1/2)	0.999	0.999	0.722

Crystallization Conditions

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