7HEW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003697

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	88.869, 88.869, 39.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.430 - 1.000
R-factor	0.1425
Rwork	0.142
R-free	0.15700
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	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.041	0.024	1.410
Rmeas	0.045	0.026	1.591
Rpim	0.018	0.010	0.717
Total number of observations	1050078	7574	32373
Number of reflections	165334	1098	7189
<I/σ(I)>	16.5	59.4	0.8
Completeness [%]	99.2	99.9	87.4
Redundancy	6.4	6.9	4.5
CC(1/2)	0.999	0.999	0.542

Crystallization Conditions

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