Experiment: 6TDM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
3	3D HNCO	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
4	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
13	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
12	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
11	3D H(CCO)NH	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
10	3D C(CO)NH	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
9	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
8	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600
7	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] protein	90% H2O/10% D2O	100 mM	6.5	1 atm	298	Bruker DRX 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	25
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	chemical shift assignment	Sparky		Goddard
4	collection	TopSpin		Bruker Biospin

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.