7HEO

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003686

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	88.856, 88.856, 39.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.740 - 1.020
R-factor	0.1398
Rwork	0.139
R-free	0.15260
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]	44.430	44.430	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.040	0.025	0.830
Rmeas	0.043	0.027	0.916
Rpim	0.017	0.010	0.379
Total number of observations	1013137	7086	41917
Number of reflections	156467	1037	7478
<I/σ(I)>	18.2	59.1	1.5
Completeness [%]	99.8	99.7	96.2
Redundancy	6.5	6.8	5.6
CC(1/2)	1.000	0.999	0.831

Crystallization Conditions

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