7HI2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000682

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	2023-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.617, 88.617, 39.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.310 - 1.030
R-factor	0.1525
Rwork	0.151
R-free	0.17090
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]	44.310	44.310	1.050
High resolution limit [Å]	1.030	5.640	1.030
Rmerge	0.065	0.024	2.359
Rmeas	0.071	0.026	2.579
Rpim	0.028	0.010	1.028
Total number of observations	983120	6790	44530
Number of reflections	150834
<I/σ(I)>	13.3	61	0.7
Completeness [%]	99.9	99.9	97.8
Redundancy	6.5	6.8	6.1
CC(1/2)	0.999	0.999	0.416

Crystallization Conditions

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