13RJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004097

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	2023-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.726, 88.726, 39.437
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.000
R-factor	0.1528
Rwork	0.152
R-free	0.16900
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]	44.360	44.360	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.044	0.031	1.326
Rmeas	0.048	0.034	1.487
Rpim	0.019	0.013	0.658
Total number of observations	1059251	7503	37110
Number of reflections	165187	1093	7732
<I/σ(I)>	16.3	62.5	1.1
Completeness [%]	99.7	99.9	94.5
Redundancy	6.4	6.9	4.8
CC(1/2)	0.999	0.999	0.642

Crystallization Conditions

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