ISDA: 9P7U

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
2	2D 1H-13C HSQC	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
3	3D HNCACB	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
4	3D CBCA(CO)NH	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
5	3D C(CO)NH	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
6	3D H(CCO)NH	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
7	3D HCCH-TOCSY	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
8	3D 13C-separated NOESY	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320
9	3D 15N-separated NOESY	600 uM [U-100% 13C; U-100% 15N] DafA-DnaK, 5 mM DTT, 100 mM potassium chloride, 20 mM potassium phosphate, 90% H2O/10% D2O	0.12	90% H2O/10% D2O	7.0	1	320

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE NEO	700

NMR Refinement

Method	Details	Software
simulated annealing	?	3

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	?	TopSpin	Bruker Biospin
2	chemical shift assignment	?	NMRFAM-SPARKY	Hongjun Lee
3	refinement	?	CNS	Brunger, Adams, Clore, Gros, Nilges and Read
4	structure calculation	?	CYANA	Guntert, Mumenthaler and Wuthrich
5	peak picking	?	NMRFAM-SPARKY	Hongjun Lee