Experiment: 6MF8

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-99% 15N] TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Bruker AVANCE 750
2	3D HNCA	1 mM [U-99% 13C; U-99% 15N] TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Varian INOVA 600
3	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Varian INOVA 600
4	3D HNCO	1 mM [U-99% 13C; U-99% 15N] TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Varian INOVA 600
5	3D HN(CO)CA	1 mM [U-99% 13C; U-99% 15N] TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Varian INOVA 600
6	3D NOESY	2 mM U-15N; U-2H; Ile, Leu, Val selective labeling TCRa	90% H2O/10% D2O	30 mM	7.0	1 atm	310	Bruker AVANCE 750

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average)

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

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.