2KDB

Solution Structure of human ubiquitin-like domain of Herpud2_9_85, Northeast Structural Genomics Consortium (NESG) target HT53A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCO	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
2	3D CBCA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
3	3D HBHA(CO)NH	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
4	3D HNCA	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
5	3D HCCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
6	3D CCH-TOCSY	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
7	3D 1H-15N NOESY	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
9	3D 1H-13C NOESY	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-6, 10 mM [U-100% 2H] TRIS-7, 300 mM sodium chloride-8, 0.01 % sodium azide-9, 10 mM benzamidine-10	100% D2O	300	7	ambient	298
10	3D 1H-13C NOESY aromatic	0.5 mM [U-100% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-1, 10 mM [U-100% 2H] TRIS-2, 300 mM sodium chloride-3, 0.01 % sodium azide-4, 10 mM benzamidine-5	90% H2O/10% D2O	300	7	ambient	298
11	2D 1H-13C HSQC	0.5 mM [U-7% 13C; U-100% 15N] humna ubiquitin-like domain of Herp-11, 10 mM [U-100% 2H] TRIS-12, 300 mM sodium chloride-13, 0.01 % sodium azide-14, 10 mM benzamidine-15	90% H2O/10% D2O	300	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	800
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing		MNRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	MNRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Sparky	3.95	Goddard
3	peak picking	Sparky	3.95	Goddard
4	backbone assignment	FAWN	1.0	Lemak and Arrowsmith
5	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
6	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
7	nmr structure quality assessment	AutoStructure		Huang, Tejero, Powers and Montelione

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.