1Q7X

Solution structure of the alternatively spliced PDZ2 domain (PDZ2b) of PTP-Bas (hPTP1E)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	2mM PDZ2b U-15N, 13C; 50mM phosphate buffer with 150mM sodium chloride	92% H20, 8% D2O	50mM sodium phosphate, 150mM sodium chloride	6.8	ambient	293
2	3D_15N-separated_NOESY	2mM PDZ2b U-15N; 50mM phosphate buffer with 150mM sodium chloride	92% H20, 8% D2O	50mM sodium phosphate, 150mM sodium chloride	6.8	ambient	293
3	2D NOESY	2mM PDZ2b unlabeled; 50mM phosphate buffer with 150mM sodium chloride	92% H20, 8% D2O	50mM sodium phosphate, 150mM sodium chloride	6.8	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DMX	800

NMR Refinement
Method	Details	Software
simulated annealing	The structures are based on 1648 NOE-derived distance restraints and 80 torsion angle restraints acquired by TALOS	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest 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	2.6	Bruker Biospin
2	processing	XwinNMR	2.6	Bruker Biospin
3	data analysis	AUREMOL	1.1	Gronwald et al
4	structure solution	CNS	1.1	Brunger et al
5	refinement	CNS	1.1	Brunger et al

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.