9RHO

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	2022-10-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.977
Spacegroup name	P 31
Unit cell lengths	82.800, 82.800, 41.270
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.400 - 1.600
R-factor	0.12577
Rwork	0.125
R-free	0.14248
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.177
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.400	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.066	0.277
Rmeas	0.069
Rpim	0.022	0.088
Number of reflections	41759	4194
<I/σ(I)>	24.86	0.2904
Completeness [%]	100.0
Redundancy	10.3
CC(1/2)	0.999	0.970

Crystallization Conditions

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