14AD

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7534232254

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	88.714, 88.714, 39.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.010
R-factor	0.144
Rwork	0.143
R-free	0.16260
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]	44.360	44.360	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.082	0.053	0.992
Rmeas	0.089	0.057	1.105
Rpim	0.035	0.022	0.472
Total number of observations	1023850	7267	40753
Number of reflections	161294	1071	7880
<I/σ(I)>	9.4	26.7	0.9
Completeness [%]	99.9	99.9	98.9
Redundancy	6.3	6.8	5.2
CC(1/2)	0.998	0.997	0.711

Crystallization Conditions

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