7IIX

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7691912366

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	2023-10-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.88557
Spacegroup name	P 43
Unit cell lengths	88.915, 88.915, 39.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.460 - 1.020
R-factor	0.1594
Rwork	0.159
R-free	0.17700
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]	44.460	44.460	1.040
High resolution limit [Å]	1.020	5.590	1.020
Rmerge	0.069	0.039	2.429
Rmeas	0.075	0.043	2.687
Rpim	0.030	0.016	1.130
Total number of observations	1009566	7065	41304
Number of reflections	157671	1047	7641
<I/σ(I)>	9.9	36.2	0.5
Completeness [%]	99.9	99.9	98.2
Redundancy	6.4	6.7	5.4
CC(1/2)	0.999	0.998	0.366

Crystallization Conditions

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