2ROR | pdb_00002ror

Solution structure of the VAV1 SH2 domain complexed with a tyrosine-phosphorylated peptide from SLP76

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1.08mM [U-13C; U-15N] Proto-oncogene vav; 1.08mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O	90% H2O/10% D2O	120	7.0	ambient	296
2	3D 1H-13C NOESY	1.08mM [U-13C; U-15N] Proto-oncogene vav; 1.08mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O	90% H2O/10% D2O	120	7.0	ambient	296
3	3D F1-15N,13C-filtered 15N-separated NOESY	1.08mM [U-13C; U-15N] Proto-oncogene vav; 1.08mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O	90% H2O/10% D2O	120	7.0	ambient	296
4	3D F1-15N,13C-filtered 13C-separated NOESY	1.08mM [U-13C; U-15N] Proto-oncogene vav; 1.08mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O	90% H2O/10% D2O	120	7.0	ambient	296
5	2D F2-15N,13C-filtered NOESY	1.08mM [U-13C; U-15N] Proto-oncogene vav; 1.08mM tyrosine-phosphorylated peptide; 20mM [U-2H] TRIS; 100mM sodium chloride; 0.02% sodium azide; 1mM [U-2H] DTT; 90% H2O/10% D2O	90% H2O/10% D2O	120	7.0	ambient	296

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.6	Bruker Biospin
2	processing	NMRPipe	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRView	5.0.4	Johnson, One Moon Scientific
4	peak picking	NMRView	5.0.4	Johnson, One Moon Scientific
5	chemical shift assignment	NMRView	5.0.4	Johnson, One Moon Scientific
6	data analysis	KUJIRA	0.9837	Kobayashi, N.
7	peak picking	KUJIRA	0.9837	Kobayashi, N.
8	chemical shift assignment	KUJIRA	0.9837	Kobayashi, N.
9	structure solution	CYANA	2.0.17	Guntert, Mumenthaler and Wuthrich
10	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 R01GM157729.