ISDA: 5GQS

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298
2	3D HNCACB	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298
3	3D HNCO	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298
4	3D 1H-15N NOESY	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298
5	3D 1H-13C NOESY aliphatic	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298
6	3D 1H-13C NOESY aromatic	11.79 mg/mL 15N, 13C PTS system, galactitol-specific IIB component, 95% H2O/5% D2O	50 mM Sodium Phosphate, 50 mM NaCl	95% H2O/5% D2O	6.9	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software

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	chemical shift assignment	3.114	Sparky	T. D. Goddard and D. G. Kneller
5	peak picking	3.114	Sparky	T. D. Goddard and D. G. Kneller
2	refinement	3.97	CYANA	Guntert, Mumenthaler and Wuthrich
6	data analysis	3.114	Sparky	T. D. Goddard and D. G. Kneller
7	processing	3.5	TopSpin	Bruker Biospin
8	collection	3.2	TopSpin	Bruker Biospin
9	structure calculation	3.97	CYANA	Guntert, Mumenthaler and Wuthrich
10	data analysis	1.8.4.2	CARA	Keller and Wuthrich
11	chemical shift assignment	1.8.4.2	CARA	Keller and Wuthrich