2K07

Solution NMR structure of human E2-like ubiquitin-fold modifier conjugating enzyme 1 (UFC1). Northeast Structural Genomics Consortium target HR41

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298
2	SIMULTANEOUS HETERONUCLEAR RESOLVED [1H,1H]-NOESY	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298
3	GFT (4,3)D HNNCABCA	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298
4	GFT (4,3)D CABCA(CO)NHN	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298
5	GFT (4,3)D HABCAB(CO)NHN	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298
6	GFT (4,3) HCCH	1.1 mM [U-100% 13C; U-100% 15N] protein UFC1	95% H2O/5% D2O	na	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing, distance geometry, torsion angle dynamics		CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	data analysis	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
5	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
6	peak picking	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
7	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
8	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
9	chemical shift assignment	XEASY	1.3.1.3	Bartels et al.
10	data analysis	XEASY	1.3.1.3	Bartels et al.
11	peak picking	XEASY	1.3.1.3	Bartels et al.
12	processing	NMRPipe	2.3	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
13	collection	VNMR		Varian

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.