1LUM

NMR Structure of the Itk SH2 domain, Pro287trans, 20 low energy structures

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM Itk SH2, U-15N,13C, 125mM phosphate buffer, pH 7.4	90% H2O/10% D2O	125mM	7.4	ambient	298
2	3D_15N-separated_NOESY	1 mM Itk SH2, U-15N, 125mM phosphate buffer, pH 7.4	90% H2O/10% D2O	125mM	7.4	ambient	298
3	DQF-COSY	1 mM Itk SH2, 125mM phosphate buffer, pH 7.4	90% H2O/10% D2O	125mM	7.4	ambient	298
4	2D NOESY	1 mM Itk SH2, 125mM phosphate buffer, pH 7.4	90% H2O/10% D2O	125mM	7.4	ambient	298
5	2D TOCSY	1 mM Itk SH2, 125mM phosphate buffer, pH 7.4	90% H2O/10% D2O	125mM	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement
Method	Details	Software
distance geometry and simulated annealing	The structures are based on 2323 NOE-derived distance constraints, 58 phi/psi dihedral angle restraints,9 chi dihedral angle restraints and 30 distance restraints from hydrogen bonds	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	processing	NMRPipe
3	data analysis	NMRView	4.1.3	Johnson & Blevins
4	refinement	CNS	1.0	Brunger

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.