14AJ

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z7140729879

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	88.525, 88.525, 39.362
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.260 - 1.010
R-factor	0.1559
Rwork	0.155
R-free	0.17490
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]	44.260	44.260	1.030
High resolution limit [Å]	1.010	5.530	1.010
Rmerge	0.058	0.028	2.781
Rmeas	0.064	0.031	3.088
Rpim	0.025	0.012	1.304
Total number of observations	1019291	7232	40744
Number of reflections	159546	1060	7722
<I/σ(I)>	11.9	53.2	0.5
Completeness [%]	99.9	99.9	99.1
Redundancy	6.4	6.8	5.3
CC(1/2)	0.999	0.999	0.299

Crystallization Conditions

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