7HE8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003664

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	88.812, 88.812, 39.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.020
R-factor	0.1501
Rwork	0.149
R-free	0.16650
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	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.055	0.029	2.078
Rmeas	0.060	0.031	2.299
Rpim	0.024	0.012	0.957
Total number of observations	1002781	7030	40359
Number of reflections	156618	1040	7398
<I/σ(I)>	12	44.6	0.5
Completeness [%]	99.6	99.8	95.3
Redundancy	6.4	6.8	5.5
CC(1/2)	0.999	0.999	0.377

Crystallization Conditions

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