7HI7

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004197

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	88.741, 88.741, 39.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.090
R-factor	0.1536
Rwork	0.153
R-free	0.17330
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]	44.370	44.370	1.110
High resolution limit [Å]	1.090	5.970	1.090
Rmerge	0.038	0.020	1.354
Rmeas	0.041	0.022	1.486
Rpim	0.016	0.009	0.601
Total number of observations	834800	5800	36055
Number of reflections	127365
<I/σ(I)>	24	104.5	1.7
Completeness [%]	99.6	99.6	97.7
Redundancy	6.6	6.8	5.9
CC(1/2)	1.000	0.999	0.779

Crystallization Conditions

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