Experiment: 2K9X

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
2	3D CBCA(CO)NH	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
3	3D C(CO)NH	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
4	3D HNCO	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
5	3D HNCA	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
6	3D HNCACB	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
7	3D HBHA(CO)NH	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	90% H2O/10% D2O		6.5	ambient	298
8	3D HCCH-TOCSY	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	100% D2O		6.5	ambient	298
9	3D HCCH-COSY	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	100% D2O		6.5	ambient	298
10	3D 1H-13C NOESY	0.8mM [U-13C; U-15N] TbUrm1, 1.5mM DTT, 50mM sodium phosphate, 100mM sodium chloride	100% D2O		6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges, Read
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges, Read

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.