7HET

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003693

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	88.668, 88.668, 39.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.000
R-factor	0.142
Rwork	0.141
R-free	0.15500
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]	44.330	44.330	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.043	0.030	1.145
Rmeas	0.047	0.033	1.292
Rpim	0.018	0.012	0.583
Total number of observations	1056230	7513	33590
Number of reflections	164645	1091	7409
<I/σ(I)>	16.2	56.1	1
Completeness [%]	99.5	99.8	91.2
Redundancy	6.4	6.9	4.5
CC(1/2)	0.999	0.999	0.647

Crystallization Conditions

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