Experiment: 2LJT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-13C HSQC	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
2	2D 1H-15N HSQC	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
3	3D HNHA	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
4	3D CBCA(CO)NH	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
5	3D HCCH-TOCSY	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
6	3D HNCO	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
7	3D HNCACB	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
8	3D 1H-13C NOESY	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
9	3D 1H-15N NOESY	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298
10	3D 1H-15N TOCSY	90 % [U-2H] TFE, 10 % H2O, 0.1 % TFA, 2.6 mM DSS	trifluoroethanol/water	0.1	7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	VNMRS	700

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	CYANA	2.1	Guntert, Mumenthaler 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.