2EGC

Solution structure of the fifth SH3 domain from human KIAA0418 protein

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.18mM U-15N,13C-labeled protein; 20mM d-Tris-HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O	90% H2O/10% D2O	120mM	7.0	ambient	298
2	3D_13C-separated_NOESY	1.18mM U-15N,13C-labeled protein; 20mM d-Tris-HCl; 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 90% H2O, 10% D2O	90% H2O/10% D2O	120mM	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	JEOL	ECA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		Delta NMR

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 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	Delta NMR	4.3.2	JEOL
2	processing	NMRPipe	20060324	Delaglio, F.
3	data analysis	NMRView	5.0.4	Johnson, B.A.
4	data analysis	KUJIRA	0.9807	Kobayashi, N.
5	structure solution	CYANA	2.1	Guntert, P.
6	refinement	CYANA	2.1	Guntert, 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.