1J3T

Solution structure of the second SH3 domain of human intersectin 2 (KIAA1256)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.5mM SH3 domain U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O	90% H2O/10% D2O	120mM Na	6.0	ambient	298
2	3D_13C-separated_NOESY	1.5mM SH3 domain U-15N, 13C; 20mM phosphate buffer NA; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O	90% H2O/10% D2O	120mM Na	6.0	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, restrained molecular dynamics		XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations, structures with the lowest energy, target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (fewest violations, lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	NMRPipe	20020425	Delaglio, F.
3	data analysis	NMRView	5.0.4	Johnson, B.A.
4	data analysis	KUJIRA	0.771	Kobayashi, N.
5	structure solution	CYANA	1.0.7	Guentert, P.
6	refinement	OPALp		Guentert, P.

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.