7HEN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685

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	88.829, 88.829, 39.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.150 - 0.980
R-factor	0.1441
Rwork	0.144
R-free	0.15520
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]	44.410	44.410	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.042	0.023	1.297
Rmeas	0.046	0.025	1.519
Rpim	0.018	0.010	0.769
Total number of observations	1080783	8052	26616
Number of reflections	175068	1166	7675
<I/σ(I)>	16.1	60.5	0.7
Completeness [%]	99.1	99.7	88.4
Redundancy	6.2	6.9	3.5
CC(1/2)	0.999	0.999	0.445

Crystallization Conditions

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