8HJD

Solution structure of cysteine-rich peptide Bidentatide (Achyranthes bidentata peptide) with glycation

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H NOESY	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
2	2D 1H-1H TOCSY	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
3	2D DQF-COSY	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
4	2D 1H-13C HSQC	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
5	2D 1H-15N HSQC	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
6	2D 1H-13C HSQC-TOCSY	4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	60% H2O/10% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
7	2D 1H-1H NOESY	4 mg/mL Gly-bidentatide, 70 % v/v [U-2H] D2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	70% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
8	2D 1H-1H TOCSY	4 mg/mL Gly-bidentatide, 70 % v/v [U-2H] D2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	70% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600
9	2D 1H-13C HSQC	4 mg/mL Gly-bidentatide, 70 % v/v [U-2H] D2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS	70% D2O/30% ACN	0 mM	7	1 atm	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
3	chemical shift assignment	NMRView		Johnson, One Moon Scientific
4	peak picking	NMRView		Johnson, One Moon Scientific

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.