7HFT

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006000

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	2023-10-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.896, 88.896, 39.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.450 - 1.010
R-factor	0.1539
Rwork	0.153
R-free	0.16900
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]	44.450	44.450	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.113	0.087	2.119
Rmeas	0.123	0.095	2.349
Rpim	0.048	0.036	0.992
Total number of observations	1037394	7361	38792
Number of reflections	161611	1069	7387
<I/σ(I)>	6.9	19	0.4
Completeness [%]	99.6	99.8	93.2
Redundancy	6.4	6.9	5.3
CC(1/2)	0.994	0.992	0.445

Crystallization Conditions

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