14AG

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z8727396600

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-02-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.77488
Spacegroup name	P 43
Unit cell lengths	88.518, 88.518, 39.731
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 0.970
R-factor	0.1301
Rwork	0.129
R-free	0.14470
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	0.990
High resolution limit [Å]	0.970	5.310	0.970
Rmerge	0.032	0.020	0.351
Rmeas	0.035	0.022	0.381
Rpim	0.013	0.008	0.147
Total number of observations	1222637	8077	58813
Number of reflections	180426	1188	8875
<I/σ(I)>	27.1	70.4	3.9
Completeness [%]	99.3	99.4	99.5
Redundancy	6.8	6.8	6.6
CC(1/2)	1.000	0.999	0.950

Crystallization Conditions

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