7HF0

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661

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	2023-05-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.692, 88.692, 39.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.660 - 1.000
R-factor	0.1502
Rwork	0.149
R-free	0.16330
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]	44.350	44.350	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.045	0.028	1.564
Rmeas	0.049	0.030	1.771
Rpim	0.019	0.011	0.811
Total number of observations	1055445	7499	34034
Number of reflections	165246	1094	7616
<I/σ(I)>	14.9	59.1	0.8
Completeness [%]	99.6	99.8	93.4
Redundancy	6.4	6.9	4.5
CC(1/2)	0.999	0.999	0.545

Crystallization Conditions

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