ISDA: 9PB0

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-1H TOCSY	2 mg/mL ArXA-Globular, 90% H2O/10% D2O	0	90% H2O/10% D2O	3.5	ambient	298
2	2D 1H-1H NOESY	2 mg/mL ArXA-Globular, 90% H2O/10% D2O	0	90% H2O/10% D2O	3.5	ambient	298
3	2D 1H-13C HSQC	2 mg/mL ArXA-Globular, 90% H2O/10% D2O	0	90% H2O/10% D2O	3.5	ambient	298
4	2D 1H-15N HSQC	2 mg/mL ArXA-Globular, 90% H2O/10% D2O	0	90% H2O/10% D2O	3.5	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III HD	700

NMR Refinement

Method	Details	Software
simulated annealing	Structures were calculated using torsion angle dynamics and refined in explicit solvent using cartesian dynamics.	5

NMR Ensemble Information

Conformer Selection Criteria	Molprobity score
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	3.7.0	TopSpin	Bruker Biospin
2	processing	3.7.0	TopSpin	Bruker Biospin
3	chemical shift assignment	1.9.1	CARA	Keller and Wuthrich
4	structure calculation	3.98.15	CYANA	Guntert, Mumenthaler and Wuthrich
5	refinement	1.2	CNS	Brunger, Adams, Clore, Gros, Nilges and Read