13RN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004214

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-11
Detector	Dectris Pilatus 6M PAD
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.771, 88.771, 39.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.700 - 1.010
R-factor	0.1424
Rwork	0.142
R-free	0.15550
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS (Jan 19, 2025 BUILT=20250430)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.390	44.390	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.046	0.020	1.045
Rmeas	0.051	0.021	1.142
Rpim	0.020	0.008	0.452
Total number of observations	1029143	7496	48002
Number of reflections	158960	1064	7686
<I/σ(I)>	18.3	73.8	1.4
Completeness [%]	98.9	99.8	97.1
Redundancy	6.5	7	6.2
CC(1/2)	1.000	1.000	0.680

Crystallization Conditions

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