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- PDB-2k22: Automated NMR Structure of the TA0895 by FAPSY -

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Entry
Database: PDB / ID: 2k22
TitleAutomated NMR Structure of the TA0895 by FAPSY
ComponentsPutative uncharacterized protein Ta0895
KeywordsUNKNOWN FUNCTION / AUTOMATION / FAPSY / MOAD / MOLYBDOPTERIN
Function / homology
Function and homology information


: / : / MoaD, archaeal-type / Sulfur carrier ThiS/MoaD-like / ThiS family / Molybdopterin synthase/thiamin biosynthesis sulphur carrier, beta-grasp / Beta-grasp domain / Beta-grasp domain superfamily / Ubiquitin-like (UB roll) / Roll / Alpha Beta
Similarity search - Domain/homology
Uncharacterized protein
Similarity search - Component
Biological speciesThermoplasma acidophilum (acidophilic)
MethodSOLUTION NMR / simulated annealing
AuthorsLee, W. / Jung, J. / Lee, W.
CitationJournal: To be Published
Title: Automated NMR Structure of the TA0895 by FAPSY
Authors: Lee, W. / Jung, J. / Lee, W.
History
DepositionMar 21, 2008Deposition site: BMRB / Processing site: PDBJ
Revision 1.0Apr 7, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Mar 16, 2022Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.3May 29, 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: Putative uncharacterized protein Ta0895


Theoretical massNumber of molelcules
Total (without water)10,2321
Polymers10,2321
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)20 / 200structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein Putative uncharacterized protein Ta0895


Mass: 10231.753 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermoplasma acidophilum (acidophilic) / Gene: TA0895 / Plasmid: PET / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9HJR9

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-15N HSQC
1213D CBCA(CO)NH
1313D HNCA
1413D HN(CA)CB
1513D HBHA(CO)NH
1613D 1H-13C NOESY
1713D (H)CCH-TOCSY
1813D 1H-15N NOESY
1913D HNHA
11013D H(CCO)NH
11113D C(CO)NH

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Sample preparation

DetailsContents: 1.5mM [U-95% 13C; U-95% 15N] TA0895; 90% H2O/10% D2O
Solvent system: 90% H2O/10% D2O
SampleConc.: 1.5 mM / Component: TA0895 / Isotopic labeling: [U-95% 13C; U-95% 15N]
Sample conditionsIonic strength: 0.025 / pH: 7.4 / Pressure: ambient / Temperature: 298 K

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker DRXBrukerDRX5001
Varian INOVAVarianINOVA6002

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Processing

NMR softwareName: CYANA / Developer: Guntert, Mumenthaler and Wuthrich / Classification: refinement
RefinementMethod: simulated annealing / Software ordinal: 1
Details: AUTOMATED NMR STRUCTURES BY FAPSY WHICH IS AUTOMATED PROTEIN STRUCTURE DETERMINATION PROGRAM
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 200 / Conformers submitted total number: 20

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