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- PDB-1sg7: NMR solution structure of the putative cation transport regulator ChaB -

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Basic information

Entry
Database: PDB / ID: 1sg7
TitleNMR solution structure of the putative cation transport regulator ChaB
ComponentsPutative Cation transport regulator chaB
KeywordsSTRUCTURAL GENOMICS / UNKNOWN FUNCTION / Montreal-Kingston Bacterial Structural Genomics Initiative / BSGI
Function / homologyChaB / ChaB / ChaB superfamily / ChaB / Rna Polymerase Sigma Factor; Chain: A / Orthogonal Bundle / Mainly Alpha / Putative cation transport regulator ChaB / Putative cation transport regulator ChaB
Function and homology information
Biological speciesEscherichia coli (E. coli)
MethodSOLUTION NMR / simulated annealing, molecular dynamics
AuthorsOsborne, M.J. / Siddiqui, N. / Cygler, M. / Gehring, K. / Montreal-Kingston Bacterial Structural Genomics Initiative (BSGI)
CitationJournal: BMC STRUCT.BIOL. / Year: 2004
Title: The solution structure of ChaB, a putative membrane ion antiporter regulator from Escherichia coli
Authors: Osborne, M.J. / Siddiqui, N. / Iannuzzi, P. / Gehring, K.
History
DepositionFeb 23, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 8, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Mar 2, 2022Group: Data collection / Database references / Derived calculations
Category: database_2 / pdbx_nmr_software ...database_2 / pdbx_nmr_software / pdbx_nmr_spectrometer / pdbx_struct_assembly / pdbx_struct_oper_list / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name / _pdbx_nmr_spectrometer.model / _struct_ref_seq_dif.details
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: Putative Cation transport regulator chaB


Theoretical massNumber of molelcules
Total (without water)11,1921
Polymers11,1921
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)17 / 100structures with the lowest energy
RepresentativeModel #16lowest energy

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Components

#1: Protein Putative Cation transport regulator chaB


Mass: 11192.171 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: CHAB / Plasmid: pet-15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 GOLD (DE3) / References: UniProt: P39162, UniProt: P0AE65*PLUS

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1113D 15N/13C edited NOESY
121HNHA
1313D 13C-separated NOESY
1414D 13C-separated NOESY
252IPAP-HSQC
1614D 13C/15N-separated NOESY

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Sample preparation

Details
Solution-IDContentsSolvent system
11.5mM ChaB U-15N,13C 50mM CaCl2 1mM NaN390% H2O/10% D2O
21mM ChaB U-15N,50mM Phosphate buffer, 100mM NaCl, 1mM NaN3, 11mg/ml Pf1 phage90% H2O/10% D2O
Sample conditions
Conditions-IDIonic strengthpHPressure (kPa)Temperature (K)
150mM CaCl2 6.3 ambient 303 K
250mM Phosphate, 100mM NaCl 6.3 ambient 303 K

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelengthRelative weight: 1
NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker AVANCEBrukerAVANCE6001
Varian UNITYPLUSVarianUNITYPLUS8002

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Processing

NMR software
NameVersionDeveloperClassification
NMRPipe2.2delaglio et alprocessing
NMRView5.0.4Belvins and Johnsondata analysis
ARIA1.1Nilgesstructure solution
CNS1.1Brunger et alstructure solution
CNS1.1Brunger et alrefinement
RefinementMethod: simulated annealing, molecular dynamics / Software ordinal: 1
Details: The structures were determined from 2150 NOE restraints, 49 dihedral angle constraints and 58 residual dipolar coupling restraints.
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 100 / Conformers submitted total number: 17

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