14AK

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7692056399

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	88.607, 88.607, 39.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.300 - 1.010
R-factor	0.1551
Rwork	0.154
R-free	0.17110
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]	44.300	44.300	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.048	0.031	1.350
Rmeas	0.052	0.034	1.499
Rpim	0.020	0.013	0.635
Total number of observations	1029290	7237	41118
Number of reflections	159999	1062	7775
<I/σ(I)>	15.2	59.2	1.1
Completeness [%]	99.9	99.8	98.9
Redundancy	6.4	6.8	5.3
CC(1/2)	0.999	0.999	0.754

Crystallization Conditions

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