38HC

Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z9941018066

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	88.744, 88.744, 39.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.690 - 1.120
R-factor	0.1578
Rwork	0.156
R-free	0.18390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.993
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.370	1.120
High resolution limit [Å]	1.100	1.100
Rmeas	0.063
Rpim	0.024	1.609
Number of reflections	121692	4844
<I/σ(I)>	11.7	0.4
Completeness [%]	98.0	79.3
Redundancy	6.7	5
CC(1/2)	0.999	0.219

Crystallization Conditions

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