2MRF

NMR structure of the ubiquitin-binding zinc finger (UBZ) domain from human Rad18

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
2	3D HNCO	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
3	3D HNCACB	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
4	3D HCCH-TOCSY	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
5	3D HBHA(CO)NH	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
6	3D 1H-15N NOESY	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
7	3D 1H-13C NOESY	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
8	3D CBCA(CO)NH	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298
9	3D CCH-TOCSY	0.05-1.5 mM [U-13C; U-15N] Rad18_UBZ	90% H2O/10% D2O	150	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	800
2	Varian	VNMRS	600
3	Varian	VNMRS	500

NMR Refinement
Method	Details	Software
simulated annealing/torsian angle dynamics, molecular dynamics	CNS refinement in explicit water	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	400
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	CCPNmr_Analysis		CCPN
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CYANA

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.