1K76

Solution Structure of the C-terminal Sem-5 SH3 Domain (Minimized Average Structure)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 15N-NOESY-HSQC	13C,15N 1mM Sem-5 SH3 domain 50 mM sodium acetate buffer, 10 mM CaCl2, 100 mM NaCl,pH 4.8	90%h20, 10%d20	100 mM NaCl	4.8	ambient	298
2	3D 13C-NOESY-HSQC	13C,15N 1mM Sem-5 SH3 domain 50 mM sodium acetate buffer, 10 mM CaCl2, 100 mM NaCl,pH 4.8	90%h20, 10%d20	100 mM NaCl	4.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITYPLUS	400

NMR Refinement
Method	Details	Software
distance geometry simulated annealing molecular dynamics		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	1
Representative Model	(minimized average structure)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS	1.0	Brunger
2	processing	Felix		MSI
3	collection	VNMR		Varian
4	refinement	CNS		Brunger, et al.

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.