7IIW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5398393122

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.672, 88.672, 39.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.340 - 0.970
R-factor	0.1483
Rwork	0.147
R-free	0.16660
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	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.057	0.041	1.316
Rmeas	0.062	0.045	1.575
Rpim	0.024	0.017	0.834
Total number of observations	1102503	8133	26968
Number of reflections	181219	1200	8566
<I/σ(I)>	12.1	39	0.6
Completeness [%]	99.8	99.9	95.8
Redundancy	6.1	6.8	3.1
CC(1/2)	0.999	0.998	0.424

Crystallization Conditions

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