7IJ3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396582

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	2023-12-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.762, 88.762, 39.723
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 0.970
R-factor	0.1478
Rwork	0.147
R-free	0.16580
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	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.052	0.031	1.416
Rmeas	0.057	0.033	1.699
Rpim	0.023	0.013	0.903
Total number of observations	1099004	8346	25856
Number of reflections	182179	1206	8440
<I/σ(I)>	13.4	49.8	0.6
Completeness [%]	99.6	99.7	93.7
Redundancy	6	6.9	3.1
CC(1/2)	0.999	0.997	0.401

Crystallization Conditions

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