7HEV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003696

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	2023-05-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.716, 88.716, 39.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.110 - 0.980
R-factor	0.1433
Rwork	0.143
R-free	0.15570
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.034	0.022	1.195
Rmeas	0.037	0.024	1.398
Rpim	0.015	0.009	0.705
Total number of observations	1092342	8019	27336
Number of reflections	174590	1164	7645
<I/σ(I)>	19.1	77.5	0.8
Completeness [%]	99.1	99.7	88.3
Redundancy	6.3	6.9	3.6
CC(1/2)	1.000	1.000	0.515

Crystallization Conditions

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