7HCL

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000341

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	2022-06-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.807, 88.807, 39.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.720 - 0.980
R-factor	0.1432
Rwork	0.143
R-free	0.15500
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.036	0.025	0.965
Rmeas	0.039	0.027	1.130
Rpim	0.015	0.010	0.572
Total number of observations	1093465	7933	27831
Number of reflections	175412	1165	7859
<I/σ(I)>	19	66.5	0.9
Completeness [%]	99.3	99.6	90.8
Redundancy	6.2	6.8	3.5
CC(1/2)	1.000	0.999	0.629

Crystallization Conditions

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