7HFP

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004318

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.750, 88.750, 39.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 0.970
R-factor	0.1441
Rwork	0.143
R-free	0.15640
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]	44.370	44.370	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.054	0.042	0.912
Rmeas	0.058	0.046	1.092
Rpim	0.023	0.018	0.579
Total number of observations	1109237	8130	26678
Number of reflections	181049	1197	8511
<I/σ(I)>	13.3	39.2	0.8
Completeness [%]	99.7	99.9	94.9
Redundancy	6.1	6.8	3.1
CC(1/2)	0.999	0.998	0.609

Crystallization Conditions

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