7HCA

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodmain in complex with AVI-4636

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	2023-11-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.932, 88.932, 39.341
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.470 - 1.030
R-factor	0.1561
Rwork	0.155
R-free	0.17350
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jun 30, 2023)
Data scaling software	XSCALE
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]	44.470	44.470	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.042	0.027	1.731
Rmeas	0.050	0.032	2.069
Total number of observations	996265
Number of reflections	296152	10916	47757
<I/σ(I)>	9.83	43.36	0.59
Completeness [%]	99.3	98.3	98.8
Redundancy	3.364	3.495	3.24
CC(1/2)	0.999	0.998	0.361

Crystallization Conditions

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