38HB

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z9941018035

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	2026-05-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.8856
Spacegroup name	P 43
Unit cell lengths	88.584, 88.584, 39.593
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 0.970
R-factor	0.1307
Rwork	0.130
R-free	0.14910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.067
Data reduction software	XDS (01192025)
Data scaling software	Aimless (0.8.3)
Phasing software	PHASER (2.8.4)
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.290	0.990
High resolution limit [Å]	0.970	0.970
Rmeas	0.051	1.442
Rpim	0.020	0.975
Number of reflections	151548	1307
<I/σ(I)>	15.7	0.6
Completeness [%]	83.5	14.7
Redundancy	6	2
CC(1/2)	0.999	0.344

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	100 mM CHES, 32% PEG 3000