1H3H

Structural Basis for Specific Recognition of an RxxK-containing SLP-76 peptide by the Gads C-terminal SH3 domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCACB			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
2	CBCA(CO)NH			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
3	HCC(CO)NH			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
4	CC(CO)NH			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
5	HBCB(CRCD)HD			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
6	HBCB(CRCDCE)HE			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
7	HCCH-TOCSY			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
8	HNHA			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
9	15N/13C-EDITED NOESY			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
10	HALF-FIL 15N/13C-EDITED NOESY			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
11	1H/13C-HSQC			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285
12	1			100MM NACL, 50MM SODIUM PHOSPHATE	6.0	1 atm	285

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
MDSA		ARIA

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE RESONANCE NMR SPECTROSCOPY ON 13C,15N-LABLED GADS C-TERMINAL SH3 DOMAIN AND SLP-76 PEPTIDE.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	ARIA	1.0
2	structure solution	ARIA	1.0

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.