Experiment: 2HM5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.6 mM NW1 K21P II, 5 mM phosphate buffer, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.5	ambient	288
2	2D TOCSY	0.6 mM NW1 K21P II, 5 mM phosphate buffer, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.5	ambient	288
3	HNHA	0.6 mM NW1 K21P II, 5 mM phosphate buffer, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.5	ambient	288
4	3D_15N-separated_ROESY	0.6 mM NW1 K21P II, 5 mM phosphate buffer, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.5	ambient	288

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
simulated annealing		PIPP

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	8 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	PIPP	4.3.2	Garrett
2	structure solution	CNS	1.0	Brunger
3	collection	XwinNMR	3.5	Bruker
4	data analysis	NMRPipe	2.1	Delaglio
5	refinement	CNS	1.0	Brunger

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.