7IIY

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8598075283

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	88.736, 88.736, 39.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.370 - 1.010
R-factor	0.1502
Rwork	0.149
R-free	0.17020
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]	44.370	44.370	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.073	0.059	1.774
Rmeas	0.080	0.064	1.975
Rpim	0.031	0.025	0.844
Total number of observations	1032066	7170	40415
Number of reflections	161113	1071	7824
<I/σ(I)>	10.1	30	0.7
Completeness [%]	99.9	99.9	98.4
Redundancy	6.4	6.7	5.2
CC(1/2)	0.997	0.995	0.524

Crystallization Conditions

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