7IJ6

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7140729870

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	88.751, 88.751, 39.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 1.020
R-factor	0.1564
Rwork	0.155
R-free	0.17680
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	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.075	0.029	2.015
Rmeas	0.082	0.031	2.225
Rpim	0.032	0.012	0.921
Total number of observations	985953	7016	42147
Number of reflections	155706	1037	7614
<I/σ(I)>	8.7	31.9	0.5
Completeness [%]	99.8	99.9	99
Redundancy	6.3	6.8	5.5
CC(1/2)	0.999	1.000	0.430

Crystallization Conditions

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