Experiment: 6LEK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	20 mM TRIS, 150 mM sodium chloride	90% H2O/10% D2O	150 mM	8.3	1 bar	298	Bruker DMX 700
2	3D HNCA	20 mM TRIS, 150 mM sodium chloride	90% H2O/10% D2O	150 mM	8.3	1 bar	298	Bruker DMX 700
3	3D CBCA(CO)NH	20 mM TRIS, 150 mM sodium chloride	90% H2O/10% D2O	150 mM	8.3	1 bar	298	Bruker DMX 700
4	3D HNCO	20 mM TRIS, 150 mM sodium chloride	90% H2O/10% D2O	150 mM	8.3	1 bar	298	Bruker DMX 700
5	3D 1H-15N NOESY	20 mM TRIS, 150 mM sodium chloride	90% H2O/10% D2O	150 mM	8.3	1 bar	298	Bruker DMX 700

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	700

NMR Refinement
Method	Details	Software
simulated annealing		Sparky

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	Sparky		Goddard
2	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
3	collection	TopSpin		Bruker Biospin
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.