Experiment: 2KBE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM MES, 100 mM potassium acetate, 0.6 mM [U-13C; U-15N] Dbp5p	90% H2O/10% D2O	0.1	6.7	ambient	298
2	2D 1H-13C HSQC	20 mM MES, 100 mM potassium acetate, 0.6 mM [U-13C; U-15N] Dbp5p	90% H2O/10% D2O	0.1	6.7	ambient	298
3	3D HCCH-TOCSY	20 mM MES, 100 mM potassium acetate, 0.6 mM [U-13C; U-15N] Dbp5p	90% H2O/10% D2O	0.1	6.7	ambient	298
4	3D HNCA	20 mM MES, 100 mM potassium acetate, 0.6 mM [U-13C; U-15N] Dbp5p	90% H2O/10% D2O	0.1	6.7	ambient	298
5	4D 15N, 13C-edited NOESY	20 mM MES, 100 mM potassium acetate, 0.6 mM [U-13C; U-15N] Dbp5p	90% H2O/10% D2O	0.1	6.7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		X-PLOR NIH

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	X-PLOR NIH	2.21	Schwieters, Kuszewski, Tjandra, Clore
2	refinement	X-PLOR NIH	2.21	Schwieters, Kuszewski, Tjandra, Clore

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.