7IJ5

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056627

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	88.714, 88.714, 39.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 0.990
R-factor	0.1481
Rwork	0.147
R-free	0.16620
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	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.037	0.022	1.288
Rmeas	0.040	0.024	1.458
Rpim	0.016	0.009	0.662
Total number of observations	1065178	7700	31744
Number of reflections	169301	1132	7291
<I/σ(I)>	18.4	70	0.9
Completeness [%]	99.2	99.9	87
Redundancy	6.3	6.8	4.4
CC(1/2)	1.000	0.999	0.539

Crystallization Conditions

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