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- PDB-1ic9: NMR SOLUTION STRUCTURE OF THE DESIGNED BETA-SHEET MINI-PROTEIN TH10AOX -

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Basic information

Entry
Database: PDB / ID: 1ic9
TitleNMR SOLUTION STRUCTURE OF THE DESIGNED BETA-SHEET MINI-PROTEIN TH10AOX
ComponentsTH10AOX
KeywordsDE NOVO PROTEIN / three stranded antiparallel beta-sheet mini-protein motif de novo protein design
Biological speciessynthetic construct (others)
MethodSOLUTION NMR / simulated annealing
AuthorsOttesen, J.J. / Imperiali, B.
CitationJournal: Nat.Struct.Biol. / Year: 2001
Title: Design of a discretely folded mini-protein motif with predominantly beta-structure.
Authors: Ottesen, J.J. / Imperiali, B.
History
DepositionMar 30, 2001Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 11, 2001Provider: repository / Type: Initial release
Revision 1.1Apr 27, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jun 24, 2020Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Source and taxonomy
Category: pdbx_entity_src_syn / pdbx_nmr_software ...pdbx_entity_src_syn / pdbx_nmr_software / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conn / struct_ref / struct_ref_seq
Item: _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific ..._pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific / _pdbx_entity_src_syn.pdbx_beg_seq_num / _pdbx_entity_src_syn.pdbx_end_seq_num / _pdbx_nmr_software.name / _struct_conn.pdbx_leaving_atom_flag
Revision 1.4Oct 30, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: TH10AOX


Theoretical massNumber of molelcules
Total (without water)3,2831
Polymers3,2831
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)30 / 35structures with the least restraint violations, structures with the lowest energy
RepresentativeModel #1closest to the average

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Components

#1: Protein/peptide TH10AOX


Mass: 3282.786 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: This protein was chemically sythesized. / Source: (synth.) synthetic construct (others)
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
1222D NOESY
NMR detailsText: This structure was determined using standard 2D homonuclear techniques.

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Sample preparation

Details
Solution-IDContentsSolvent system
13.5 mM TH10Aox; 90 % H2O, 10 % D2O, pH 4.790% H2O/10% D2O
23.5 mM TH10Aox, 100% D2O100% D2O
Sample conditionsIonic strength: unbuffered / pH: 4.7 / Pressure: ambient / Temperature: 288 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker DMX / Manufacturer: Bruker / Model: DMX / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
FelixBiosymdata analysis
FelixBiosymprocessing
Discover95Biosymstructure solution
Discover95Biosymrefinement
RefinementMethod: simulated annealing / Software ordinal: 1
Details: Structures are based on a total of 449 restraints, generated from 587 experimental crosspeaks.
NMR representativeSelection criteria: closest to the average
NMR ensembleConformer selection criteria: structures with the least restraint violations, structures with the lowest energy
Conformers calculated total number: 35 / Conformers submitted total number: 30

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