Experiment: 5KP0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700
2	2D 1H-13C HSQC	0.5 mM [U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700
3	3D HNCACB	0.5 mM [U-99% 13C; U-99% 15N; U-99% 2H] protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700
4	3D 1H-15N NOESY	0.5 mM [U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700
5	3D 1H-13C NOESY	0.5 mM [U-100% 15N,2H]_[1H,13C]ILVMATFY_[1H]W protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700
6	3D HNCO	0.5 mM [U-99% 13C; U-99% 15N; U-99% 2H] protein, 20 mM potassium phosphate, 100 mM potassium chloride, 5 mM beta-mercaptoethanol, 0.5 mM EDTA, 0.05 % sodium azide	90% H2O/10% D2O	120 mM	7	1 atm	298	Bruker AVANCE III 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
2	Bruker	AVANCE III	700

NMR Refinement
Method	Details	Software
molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.3	Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CYANA	3.97	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
4	data analysis	Sparky		Goddard
5	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
6	data analysis	NMRView		Johnson, One Moon Scientific
7	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
8	collection	TopSpin	3.1	Bruker Biospin

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.