7HFR

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005997

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	2023-10-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.572, 88.572, 39.634
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.290 - 0.970
R-factor	0.1433
Rwork	0.143
R-free	0.15670
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]	44.290	44.290	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.054	0.046	0.809
Rmeas	0.059	0.050	0.964
Rpim	0.023	0.019	0.506
Total number of observations	1114315	8287	25876
Number of reflections	180411	1200	8124
<I/σ(I)>	14	38.9	0.9
Completeness [%]	99.4	99.8	91.3
Redundancy	6.2	6.9	3.2
CC(1/2)	0.999	0.998	0.670

Crystallization Conditions

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