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PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8207599372

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	88.707, 88.707, 39.452
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.670 - 0.990
R-factor	0.148
Rwork	0.147
R-free	0.16460
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]	44.350	44.350	1.010
High resolution limit [Å]	0.990	5.420	0.990
Rmerge	0.036	0.018	1.545
Rmeas	0.040	0.020	1.784
Rpim	0.016	0.008	0.863
Total number of observations	1068190	7803	32306
Number of reflections	170571	1130	8332
<I/σ(I)>	18	82.9	0.7
Completeness [%]	99.9	99.8	98.8
Redundancy	6.3	6.9	3.9
CC(1/2)	1.000	1.000	0.395

Crystallization Conditions

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