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- PDB-2evq: Solution structure of HP7, a 12-residue beta hairpin -

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Basic information

Entry
Database: PDB / ID: 2evq
TitleSolution structure of HP7, a 12-residue beta hairpin
ComponentsHP7
KeywordsDE NOVO PROTEIN / Beta hairpin / Trp/Trp packing
MethodSOLUTION NMR / Simulated Annealing from Random Structures, Steepest Descent Minimization
AuthorsAndersen, N.H. / Olsen, K.A. / Fesinmeyer, R.M.
CitationJournal: J.Am.Chem.Soc. / Year: 2006
Title: Minimization and Optimization of Designed beta-Hairpin Folds
Authors: Andersen, N.H. / Olsen, K.A. / Fesinmeyer, R.M. / Tan, X. / Hudson, F.M. / Eidenschink, L.A. / Farazi, S.R.
History
DepositionOct 31, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 7, 2006Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 9, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name
Revision 1.4May 22, 2024Group: Data collection / Category: chem_comp_atom / chem_comp_bond

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: HP7


Theoretical massNumber of molelcules
Total (without water)1,4211
Polymers1,4211
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)43 / 50structures with acceptable covalent geometry,structures with the least restraint violations
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide HP7


Mass: 1420.567 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: Synthesized using automated Fmoc chemistry (ABI 433A).

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experimentType: 2D NOESY

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Sample preparation

DetailsContents: ~1.5 mM HP7, 20mM sodium phosphate buffer pH 6.0, DSS reference
Solvent system: 90% H2O/10% D2O
Sample conditionsIonic strength: 20 mM sodium phosphate / pH: 6 / Pressure: ambient / Temperature: 280 K

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelengthRelative weight: 1
NMR spectrometerType: Bruker DMX / Manufacturer: Bruker / Model: DMX / Field strength: 750 MHz

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Processing

NMR software
NameVersionDeveloperClassification
XwinNMR2.6Brukercollection
NMRPipe2.1Delaglioprocessing
Sparky3.11Goddarddata analysis
CNS1.1Brungerstructure solution
Amber6UCSFrefinement
RefinementMethod: Simulated Annealing from Random Structures, Steepest Descent Minimization
Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with acceptable covalent geometry,structures with the least restraint violations
Conformers calculated total number: 50 / Conformers submitted total number: 43

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