1LUI

NMR Structures of Itk SH2 domain, Pro287cis isoform, ensemble of 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 domain U-15N, U-13C, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT	90% H20, 10% D20	125mM	7.4	ambient	298
2	3D_15N-separated_NOESY	1 mM Itk SH2 domain U-15N, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT	90% H20, 10% D20	125mM	7.4	ambient	298
3	2D NOESY	1 mM Itk SH2 domain, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT	90% H20, 10% D20	125mM	7.4	ambient	298
4	DQF-COSY	1 mM Itk SH2 domain, 125 mM Phosphate buffer, pH 7.4, 2 mM DTT	90% H20, 10% D20	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 structure is based on 2324 NOE-derived distance constraints, 30 hydrogen bond restraints, 59 phi/psi dihedral angle restraints, 9 chi diheral angle restraints	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	processing	NMRPipe		Delaglio
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.