7IJ4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692046343

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	88.780, 88.780, 39.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.390 - 1.010
R-factor	0.1548
Rwork	0.154
R-free	0.17560
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]	44.390	44.390	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.058	0.028	2.138
Rmeas	0.063	0.030	2.374
Rpim	0.025	0.012	1.011
Total number of observations	1018034	7314	39548
Number of reflections	160378	1066	7586
<I/σ(I)>	12	46.1	0.6
Completeness [%]	99.8	99.9	95.9
Redundancy	6.3	6.9	5.2
CC(1/2)	0.999	0.999	0.385

Crystallization Conditions

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