13RI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004094

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	88.734, 88.734, 39.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.020
R-factor	0.1407
Rwork	0.140
R-free	0.15490
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]	44.370	44.370	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.046	0.031	0.820
Rmeas	0.050	0.033	0.903
Rpim	0.020	0.013	0.369
Total number of observations	1012220	7128	44391
Number of reflections	156355	1038	7661
<I/σ(I)>	16.4	53.5	1.7
Completeness [%]	99.9	99.8	99.3
Redundancy	6.5	6.9	5.8
CC(1/2)	0.999	0.998	0.840

Crystallization Conditions

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