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- PDB-1fsd: FULL SEQUENCE DESIGN 1 (FSD-1) OF BETA BETA ALPHA MOTIF, NMR, 41 ... -

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Entry
Database: PDB / ID: 1fsd
TitleFULL SEQUENCE DESIGN 1 (FSD-1) OF BETA BETA ALPHA MOTIF, NMR, 41 STRUCTURES
ComponentsFULL SEQUENCE DESIGN 1 OF BETA BETA ALPHA MOTIF
KeywordsNOVEL SEQUENCE / COMPUTATIONAL DESIGN
Biological speciessynthetic construct (others)
MethodSOLUTION NMR / HYBRID DISTANCE GEOMETRY-SIMULATED ANNEALING
AuthorsDahiyat, B.I. / Mayo, S.L.
CitationJournal: Science / Year: 1997
Title: De novo protein design: fully automated sequence selection.
Authors: Dahiyat, B.I. / Mayo, S.L.
History
DepositionJun 9, 1997Processing site: BNL
Revision 1.0Nov 12, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 24, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 23, 2022Group: Database references / Derived calculations / Other
Category: database_2 / pdbx_database_status ...database_2 / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site
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: FULL SEQUENCE DESIGN 1 OF BETA BETA ALPHA MOTIF


Theoretical massNumber of molelcules
Total (without water)3,4971
Polymers3,4971
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)41 / 100NO RESTRAINT VIOLATIONS GREATER THAN 0.3 ANGSTROMS
Representative

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Components

#1: Protein/peptide FULL SEQUENCE DESIGN 1 OF BETA BETA ALPHA MOTIF


Mass: 3497.037 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others)

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121DQF-COSY
131TOCSY

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Sample preparation

Sample conditionspH: 5 / Temperature: 280 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Varian UNITYPLUS / Manufacturer: Varian / Model: UNITYPLUS / Field strength: 600 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.1model building
X-PLOR3.1refinement
X-PLOR3.1phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLORstructure solution
RefinementMethod: HYBRID DISTANCE GEOMETRY-SIMULATED ANNEALING / Software ordinal: 1
Details: STANDARD X-PLOR REFINEMENT PROTOCOLS WERE USED WITH A FINAL REPEL RADIUS OF 0.8.
NMR ensembleConformer selection criteria: NO RESTRAINT VIOLATIONS GREATER THAN 0.3 ANGSTROMS
Conformers calculated total number: 100 / Conformers submitted total number: 41

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