Experiment: 6CGW

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-1H TOCSY	5 mg/mL JzTx-V	90% H2O/10% D2O	70 mM	7.0	760 Torr	298	Bruker AVANCE III 500
2	2D 1H-1H NOESY	5 mg/mL JzTx-V	90% H2O/10% D2O	70 mM	7.0	760 Torr	298	Bruker AVANCE III 600
3	2D 1H-15N HSQC	5 mg/mL JzTx-V	90% H2O/10% D2O	70 mM	7.0	760 Torr	298	Bruker AVANCE III 600
4	2D 1H-13C HSQC	5 mg/mL JzTx-V	90% H2O/10% D2O	70 mM	7.0	760 Torr	298	Bruker AVANCE III 600
5	HMBC	5 mg/mL JzTx-V	90% H2O/10% D2O	70 mM	7.0	760 Torr	298	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500
2	Bruker	AVANCE III	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	8
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure calculation	CYANA	3	Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	peak picking	Sparky		Goddard

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.