1KCO

Structure of e131 Zeta Peptide, a Potent Antagonist of the High-Affinity IgE Receptor

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS 85%H2O/7%D2O/8%acetonitrile-d3	85%H2O/7%D2O/8%acetonitrile-d3		6.0	ambient	308
2	DQF-COSY	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS 85%H2O/7%D2O/8%acetonitrile-d3	85%H2O/7%D2O/8%acetonitrile-d3		6.0	ambient	308
3	2D TOCSY	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS 85%H2O/7%D2O/8%acetonitrile-d3	85%H2O/7%D2O/8%acetonitrile-d3		6.0	ambient	308
4	2D ROESY	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS 85%H2O/7%D2O/8%acetonitrile-d3	85%H2O/7%D2O/8%acetonitrile-d3		6.0	ambient	308
5	2D NOESY	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS	92%D2O/8%acetonitrile-d3		6.0	ambient	308
6	2D COSY-35	1 mM e131 peptide, pH 6.0, 0.1 mM NaN3, 0.1 mM DSS	92%D2O/8%acetonitrile-d3		6.0	ambient	308

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500

NMR Refinement
Method	Details	Software
hybrid distance geometry/simulated annealing, then further refined by restrained molecular dynamics	The structures are based on a total of 143 NOE-derived distance restraints and 24 dihedral angle restraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with the least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques. 3JHNHA WERE OBTAINED BY FITTING LORENTZIAN LINES TO THE ANTIPHASE DOUBLETS OF HN-HA PEAKS IN A 2QF-COSY SPECTRUM PROCESSED TO HIGH DIGITAL RESOLUTION IN F2. 3JHAHB WERE EXTRACTED FROM A COSY-35 SPECTRUM ACQUIRED IN D2O

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.1	Bruker, Inc.
2	data analysis	Felix	98.0	Molecular Simulations, Inc.
3	structure solution	DGII	98.0	Molecular Simulations, Inc.
4	refinement	Discover	98.0	Molecular Simulations, Inc.

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.