Experiment: 1U3O

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNHA	0.4 mM U-15N protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
2	HNHB	0.4 mM U-15N protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
3	3D HN(COCA)CB	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
4	3D_C(CO)NH-TOCSY	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
5	3D_15N_ NOESY-HSQC	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
6	3D_13C_HSQC-NOESY	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
7	3D HNCACB	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
8	HC(CO)NH-TOCSY	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298
9	HCCH-COSY	1 mM U-15N,13C protein, 50 mM HEPES, 150 mM NaCl, 1 mM dithiotheitol	92.5% H2O, 7.5% D2O	200 mM	6.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
Torsion angle dynamics and simulated annealing	The structure is based on a total of 1017 restraints, with 893 NOE-derived distance constraints, 102 dihedral angle restraints, and 22 hydrogen bond restraints.	DYANA

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	structure solution	DYANA	1.5	Guntert, P., Mumenthaler, C., and Wuthrich, K.
2	structure solution	CYANA	1.0.0	Guntert,P.,
3	refinement	X-PLOR	3.851	Brunger, A.T.
4	processing	NMRPipe	2.3	Delaglio,F., Grzesiek,S., Vuister,G.W., Zhu,G., Pfeifer,J., and Bax,A.
5	data analysis	XEASY	1.4	Bartels,C., Xia,T., Billeter,M., Guntert,P., and Wuthrich,K.
6	structure solution	TALOS		Cornilescu,G., Delaglio,F., and Bax,A.

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.