BMRB Entry 16978

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16978
MolProbity Validation Chart

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Title:
1H, 15N, 13C chemical shifts and structure of CKR-brazzein
Deposition date:
2010-06-07
Original release date:
2011-08-03
Authors:
Dittli, Sannali; Assadi-Porter, Fariba; Rao, Hongyu; Tonelli, Marco
Citation:

Citation: Dittli, Sannali; Rao, Hongyu; Tonelli, Marco; Quijada, Jeniffer; Markley, John; Max, Marianna; Assadi-Porter, Fariba; Maillet, Emeline. "Structural role of the terminal disulfide bond in the sweetness of brazzein."  Chem. Senses 36, 821-830 (2011).
PubMed: 21765060

Assembly members:

Assembly members:
CKR-brazzein, polymer, 106 residues, 12798.515 Da.

Natural source:

Natural source:   Common Name: J'oublie   Taxonomy ID: 43545   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Pentadiplandra brazzeana

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pEt9a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CKR-brazzein: DCKRKVYENYPVSKCQLANQ CNYDCKLDKHARSGECFYDE KRNLQCICDYCEYDCKRKVY ENYPVSKCQLANQCNYDCKL DKHARSGECFYDEKRNLQCI CDYCEY

Data sets:
Data typeCount
13C chemical shifts198
15N chemical shifts51
1H chemical shifts290
heteronuclear NOE values52

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1CKR-brazzein1

Entities:

Entity 1, CKR-brazzein 106 residues - 12798.515 Da.

sequence numbering begins at 2 and ends with 54

1   ASPCYSLYSARGLYSVALTYRGLUASNTYR
2   PROVALSERLYSCYSGLNLEUALAASNGLN
3   CYSASNTYRASPCYSLYSLEUASPLYSHIS
4   ALAARGSERGLYGLUCYSPHETYRASPGLU
5   LYSARGASNLEUGLNCYSILECYSASPTYR
6   CYSGLUTYRASPCYSLYSARGLYSVALTYR
7   GLUASNTYRPROVALSERLYSCYSGLNLEU
8   ALAASNGLNCYSASNTYRASPCYSLYSLEU
9   ASPLYSHISALAARGSERGLYGLUCYSPHE
10   TYRASPGLULYSARGASNLEUGLNCYSILE
11   CYSASPTYRCYSGLUTYR

Samples:

DL-CKR-brazzein: CKR-brazzein, [U-99% 13C; U-99% 15N], 0.3 – 1 mM; DSS 17 uM; H2O 90%; D2O 10%

15N-CKR-brazzein: CKR-brazzein, [U-99% 15N], 0.3 – 1 mM; DSS 17 uM; H2O 90%; D2O 10%

CKR-brazzein_conditions: pH: 5.2; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCDL-CKR-brazzeinisotropicCKR-brazzein_conditions
2D 1H-13C HSQCDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D CBCA(CO)NHDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D C(CO)NHDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D HNCODL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D HNCACBDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D HBHA(CO)NHDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D H(CCO)NHDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D 1H-15N NOESYDL-CKR-brazzeinisotropicCKR-brazzein_conditions
3D 1H-13C NOESYDL-CKR-brazzeinisotropicCKR-brazzein_conditions
2D 1H-15N HSQC15N-CKR-brazzeinisotropicCKR-brazzein_conditions

Software:

VNMRJ, Varian - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment

SPARKY, Goddard - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax - data analysis

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - refinement, structure solution

PSVS, Bhattacharya and Montelione - validation

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 600 MHz
  • Varian INOVA 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks