Experiment: 2K9O

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	1.2 mM Vm24	95% H2O/5% D2O		6.5	AMBIENT	297
2	2D 1H-1H TOCSY	1.2 mM Vm24	95% H2O/5% D2O		6.5	AMBIENT	297
3	2D DQF-COSY	1.2 mM Vm24	95% H2O/5% D2O		6.5	AMBIENT	297

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

NMR Refinement
Method	Details	Software
TORSION ANGLE DYNAMICS, molecular dynamics		CYANA

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	GUNTERT, P. ET AL.
2	chemical shift assignment	CYANA	2.1	GUNTERT, P. ET AL.
3	geometry optimization	AMBER	9	Case, D. et al.
4	chemical shift assignment	XEASY		Bartels, C. et al.
5	peak picking	XEASY		Bartels, C. et al.

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.