7HCR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0000611

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	2023-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.714, 88.714, 39.413
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.000
R-factor	0.1494
Rwork	0.149
R-free	0.16460
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]	44.360	44.360	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.048	0.023	2.060
Rmeas	0.052	0.025	2.322
Rpim	0.020	0.009	1.041
Total number of observations	1042792	7463	33133
Number of reflections	164461	1091	7295
<I/σ(I)>	13.5	54.8	0.5
Completeness [%]	99.4	99.9	89.3
Redundancy	6.3	6.8	4.5
CC(1/2)	0.999	0.999	0.408

Crystallization Conditions

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