Experiment: 2MP8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D DQF-COSY	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298
2	2D 1H-1H TOCSY	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298
3	2D 1H-1H NOESY	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298
4	2D 1H-15N HSQC	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298
5	2D 1H-1H TOCSY	6 mg/mL NKR-5-3B-2	100% D2O	0	5	ambient	298
6	2D 1H-1H NOESY	6 mg/mL NKR-5-3B-2	100% D2O	0	5	ambient	298
7	2D 1H-13C HSQC	6 mg/mL NKR-5-3B-2	100% D2O	0	5	ambient	298
8	2D 1H-1H TOCSY	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298
9	2D 1H-1H NOESY	6 mg/mL NKR-5-3B-1	90% H2O/10% D2O	0	5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance II	900
2	Bruker	Avance	600

NMR Refinement
Method	Details	Software
simulated annealing	Structures generated by torsion angel dynamics and refined in explicit water using cartesian dynamics.	TOPSPIN

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TOPSPIN	2.1	Bruker Biospin
2	processing	TOPSPIN	2.1	Bruker Biospin
3	chemical shift assignment	CARA		Keller and Wuthrich
4	peak picking	CARA		Keller and Wuthrich
5	data analysis	CARA		Keller and Wuthrich
6	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read

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.