1Q2I

NMR SOLUTION STRUCTURE OF A PEPTIDE FROM THE MDM-2 BINDING DOMAIN OF THE P53 PROTEIN THAT IS SELECTIVELY CYTOTOXIC TO CANCER CELLS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	4mM pnc27 in aqueous solution containing 5% DMSO-d6 and 10mM sodium phosphate at pH5.7	95% H2O, 5% DMSO-d6	10mM sodium phosphate	5.7	ambient	310
2	2D TOCSY	4mM pnc27 in aqueous solution containing 5% DMSO-d6 and 10mM sodium phosphate at pH5.7	95% H2O, 5% DMSO-d6	10mM sodium phosphate	5.7	ambient	310
3	DQF-COSY	4mM pnc27 in aqueous solution containing 5% DMSO-d6 and 10mM sodium phosphate at pH5.7	95% H2O, 5% DMSO-d6	10mM sodium phosphate	5.7	ambient	310
4	13C-HSQC	4mM pnc27 in aqueous solution containing 5% DMSO-d6 and 10mM sodium phosphate at pH5.7	95% H2O, 5% DMSO-d6	10mM sodium phosphate	5.7	ambient	310
5	13C-HSQCTOCSY	4mM pnc27 in aqueous solution containing 5% DMSO-d6 and 10mM sodium phosphate at pH5.7	95% H2O, 5% DMSO-d6	10mM sodium phosphate	5.7	ambient	310

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

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy,target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy in their classes)

Additional NMR Experimental Information
Details	The assignmnents were determined using 2D homonuclear techniques and confirmed by C13 heteronuclear methods

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2001	Delaglio
2	data analysis	NMRView	5.0.4	Johnson
3	structure solution	DYANA	1.5	Guentert
4	refinement	DYANA	1.5	Guentert

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.