14AN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8756044539

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)	0.88551
Spacegroup name	P 43
Unit cell lengths	88.751, 88.751, 39.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 0.980
R-factor	0.1673
Rwork	0.166
R-free	0.18360
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	1.000
High resolution limit [Å]	0.980	5.370	0.980
Rmerge	0.035	0.021	2.030
Rmeas	0.038	0.022	2.363
Rpim	0.015	0.009	1.178
Total number of observations	1091008	8079	29035
Number of reflections	174762	1165	7829
<I/σ(I)>	16.7	79.2	0.5
Completeness [%]	99.3	99.9	90.6
Redundancy	6.2	6.9	3.7
CC(1/2)	1.000	0.999	0.319

Crystallization Conditions

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