13RV

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006319

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	2024-10-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.682, 88.682, 39.516
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 1.000
R-factor	0.1548
Rwork	0.154
R-free	0.17170
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]	44.340	44.340	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.047	0.028	1.525
Rmeas	0.052	0.030	1.715
Rpim	0.020	0.012	0.768
Total number of observations	1049228	7509	36204
Number of reflections	165366	1095	7712
<I/σ(I)>	13.8	57.1	0.8
Completeness [%]	99.7	99.9	94.8
Redundancy	6.3	6.9	4.7
CC(1/2)	0.999	0.999	0.572

Crystallization Conditions

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