7IJ8

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8928826043

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	88.770, 88.770, 39.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.000
R-factor	0.1586
Rwork	0.158
R-free	0.17350
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]	44.380	44.380	1.020
High resolution limit [Å]	1.000	5.480	1.000
Rmerge	0.063	0.030	1.765
Rmeas	0.069	0.032	1.986
Rpim	0.027	0.012	0.892
Total number of observations	1034694	7448	34755
Number of reflections	164486	1086	7536
<I/σ(I)>	10.8	39.6	0.6
Completeness [%]	99.6	99.8	93
Redundancy	6.3	6.9	4.6
CC(1/2)	0.999	0.999	0.330

Crystallization Conditions

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