2KUP

Solution structure of the complex of the PTB domain of SNT-2 and 19-residue peptide (aa 1571-1589) of HALK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	0.37mM [U-13C; U-15N] (SNT-2 PTB domain)-1, 0.37mM (hALK peptide)-2, 20mM [U-2H] TRIS-3, 100mM sodium chloride-4, 1mM [U-2H] DTT-5, 0.02% sodium azide-6	90% H2O/10% D2O	120	7.0	ambient	298
2	3D 1H-13C NOESY	0.37mM [U-13C; U-15N] (SNT-2 PTB domain)-1, 0.37mM (hALK peptide)-2, 20mM [U-2H] TRIS-3, 100mM sodium chloride-4, 1mM [U-2H] DTT-5, 0.02% sodium azide-6	90% H2O/10% D2O	120	7.0	ambient	298
3	3D_13C,15N-F1 FILTERED 13C-EDITED NOESY	0.37mM [U-13C; U-15N] (SNT-2 PTB domain)-1, 0.37mM (hALK peptide)-2, 20mM [U-2H] TRIS-3, 100mM sodium chloride-4, 1mM [U-2H] DTT-5, 0.02% sodium azide-6	90% H2O/10% D2O	120	7.0	ambient	298
4	3D_13C,15N-F1 FILTERED 15N-EDITED NOESY	0.37mM [U-13C; U-15N] (SNT-2 PTB domain)-1, 0.37mM (hALK peptide)-2, 20mM [U-2H] TRIS-3, 100mM sodium chloride-4, 1mM [U-2H] DTT-5, 0.02% sodium azide-6	90% H2O/10% D2O	120	7.0	ambient	298
5	2D_F2-13C FILTERED NOESY	0.37mM [U-13C; U-15N] (SNT-2 PTB domain)-1, 0.37mM (hALK peptide)-2, 20mM [U-2H] TRIS-3, 100mM sodium chloride-4, 1mM [U-2H] DTT-5, 0.02% sodium azide-6	90% H2O/10% D2O	120	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
distance geometry		Amber

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	Amber		Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm
2	collection	XwinNMR	3.5	Bruker Biospin
3	processing	NMRPipe	20031121	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	NMRView	5.0.4	Johnson, One Moon Scientific
5	data analysis	KUJIRA	0.9820	Kobayashi, N.
6	structure solution	CYANA	2.0.17	Guntert, Mumenthaler and Wuthrich
7	refinement	CYANA	2.0.17	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.