9RHN

Structure of SARS-coV-2 NSP3 macrodomain in complex with ligand

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.977
Spacegroup name	P 31
Unit cell lengths	83.501, 83.501, 41.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.180 - 1.950
R-factor	0.17754
Rwork	0.176
R-free	0.20885
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.029
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.180	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.193	1.086
Rmeas	0.198	1.115
Rpim	0.045
Number of reflections	23526	2344
<I/σ(I)>	17.02	3.26
Completeness [%]	99.8
Redundancy	19.6
CC(1/2)	0.998	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	1.8 M K2HPO4/NaH2PO4, pH 8.2