ISDA: 2KWY

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	NOESY	7 % D2O-1, 30 % [U-100% 2H] TFE-2, 25 mM sodium phosphate-3, 200 mM sodium chloride-4, Phosphate Buffer pH 6.8	200	Phosphate Buffer pH 6.8	6.8	AMBIENT	308
2	2D 1H-15N HSQC	7 % D2O-1, 30 % [U-100% 2H] TFE-2, 25 mM sodium phosphate-3, 200 mM sodium chloride-4, Phosphate Buffer pH 6.8	200	Phosphate Buffer pH 6.8	6.8	AMBIENT	308
3	3D CBCA(CO)NH	7 % D2O-1, 30 % [U-100% 2H] TFE-2, 25 mM sodium phosphate-3, 200 mM sodium chloride-4, Phosphate Buffer pH 6.8	200	Phosphate Buffer pH 6.8	6.8	AMBIENT	308
4	3D HNCO	7 % D2O-1, 30 % [U-100% 2H] TFE-2, 25 mM sodium phosphate-3, 200 mM sodium chloride-4, Phosphate Buffer pH 6.8	200	Phosphate Buffer pH 6.8	6.8	AMBIENT	308
5	3D HNCACB	7 % D2O-1, 30 % [U-100% 2H] TFE-2, 25 mM sodium phosphate-3, 200 mM sodium chloride-4, Phosphate Buffer pH 6.8	200	Phosphate Buffer pH 6.8	6.8	AMBIENT	308

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement

Method	Details	Software
torsion angle dynamics	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	10
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	2.1	Sparky	Goddard
2	structure solution	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
3	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	chemical shift calculation	?	TALOS	Cornilescu, Delaglio and Bax
5	processing	?	TopSpin	Bruker Biospin
6	refinement	2.1	CYANA	Guntert, Mumenthaler and Wuthrich