2KK6

Solution structure of sh2 domain of proto-oncogene tyrosine-protein kinase fer from homo sapiens, northeast structural genomics consortium (nesg) target hr3461d

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
2	2D 1H-13C HSQC	1.20 mM [U-10% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
3	3D CBCA(CO)NH	1.20 mM [U-10% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
4	3D HNCACB	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
5	3D HNCO	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
6	3D HBHA(CO)NH	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
7	3D C(CO)NH	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
8	3D 1H-15N NOESY	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
9	3D 1H-13C NOESY	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298
10	3D HCCH-TOCSY	1.03 mM [U-100% 13C; U-100% 15N] protein	95% H2O/5% D2O	0.2	6.5	ambient	298

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

NMR Refinement
Method	Details	Software
simulated annealing, molecular dynamics		CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
2	geometry optimization	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
3	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
4	structure solution	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
5	geometry optimization	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
6	refinement	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
7	data analysis	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
8	refinement	AutoStructure	2.1	Huang, Tejero, Powers and Montelione
9	data analysis	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
10	chemical shift assignment	AutoAssign	2.1	Zimmerman, Moseley, Kulikowski and Montelione
11	data analysis	Sparky	2.1	Goddard
12	chemical shift assignment	Sparky	2.1	Goddard
13	peak picking	Sparky	2.1	Goddard
14	processing	NMRPipe	2.1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
15	collection	TopSpin	2.1	Bruker Biospin

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.