7HDJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003728

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	2023-05-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.930, 88.930, 39.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.060
R-factor	0.1573
Rwork	0.156
R-free	0.17570
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]	44.470	44.470	1.080
High resolution limit [Å]	1.060	5.810	1.060
Rmerge	0.064	0.026	2.276
Rmeas	0.070	0.028	2.481
Rpim	0.028	0.011	0.976
Total number of observations	891982	6347	40946
Number of reflections	139166	930	6544
<I/σ(I)>	10.4	39.8	0.6
Completeness [%]	99.7	99.7	95
Redundancy	6.4	6.8	6.3
CC(1/2)	0.999	0.999	0.391

Crystallization Conditions

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