7IJI

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8990523172

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)	0.88551
Spacegroup name	P 43
Unit cell lengths	88.880, 88.880, 39.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.440 - 1.020
R-factor	0.1624
Rwork	0.162
R-free	0.18160
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]	44.440	44.440	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.041	0.023	2.315
Rmeas	0.044	0.025	2.540
Rpim	0.017	0.009	1.024
Total number of observations	1017625	7163	44967
Number of reflections	156744	1038	7593
<I/σ(I)>	15.9	76.9	0.7
Completeness [%]	99.8	99.8	97.7
Redundancy	6.5	6.9	5.9
CC(1/2)	1.000	0.999	0.563

Crystallization Conditions

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