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- PDB-1smz: Structure of Transportan in phospholipid bicellar solution -

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Entry
Database: PDB / ID: 1smz
TitleStructure of Transportan in phospholipid bicellar solution
ComponentsTransportan in bicellar solution with [DMPC]/[DHPC]=0.33
KeywordsTRANSPORT PROTEIN
MethodSOLUTION NMR / simulated annealing
AuthorsBarany-Wallje, E. / Andersson, A. / Maler, L. / Graslund, A.
CitationJournal: Febs Lett. / Year: 2004
Title: NMR solution structure and position of transportan in neutral phospholipid bicelles
Authors: Andersson, A.
History
DepositionMar 10, 2004Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 16, 2004Provider: 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_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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Assembly

Deposited unit
A: Transportan in bicellar solution with [DMPC]/[DHPC]=0.33


Theoretical massNumber of molelcules
Total (without water)2,8451
Polymers2,8451
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)25 / 60The submitted conformer models are the 25 structures with the lowest energy
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Transportan in bicellar solution with [DMPC]/[DHPC]=0.33


Mass: 2845.470 Da / Num. of mol.: 1 / Source method: obtained synthetically
Details: The protein was chemically synthesized. This sequence does not occur naturally.

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D NOESY
1212D TOCSY
NMR detailsText: This structure was determined using standard 2D homonuclear techniques.

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Sample preparation

DetailsContents: 1mM Transportan in neutral bicelles, [lipid]=300mM [DMPC]/[PHPC]=0.33, 50mM phosphate buffer, 90% H2O, 10% D20
Solvent system: 90% H2O, 10% D20
Sample conditionspH: 5.6 / Pressure: ambient / Temperature: 310 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelengthRelative weight: 1
NMR spectrometerType: Varian INOVA / Manufacturer: Varian / Model: INOVA / Field strength: 800 MHz

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Processing

NMR software
NameVersionDeveloperClassification
DYANA1.5Wuthrich, K. et alstructure solution
Felix2000.1Accelrysprocessing
VNMR6.1 AVariancollection
PROCHECKLaskowski, R.A. et aldata analysis
SUPPOSESmith, J.refinement
RefinementMethod: simulated annealing / Software ordinal: 1
Details: The structures are based on 220 NOE-derived distance constraints
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: The submitted conformer models are the 25 structures with the lowest energy
Conformers calculated total number: 60 / Conformers submitted total number: 25

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