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BMRB Entry 19668

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19668
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Title: NMR structure and chemical shift assignments for a3Y

Deposition date: 2013-12-10 Original release date: 2014-08-14

Authors: Glover, Starla; Jorge, Christine; Liang, Li; Valentine, Kathleen; Hammarstrom, Leif; Tommos, Cecilia

Citation: Glover, Starla; Jorge, Christine; Liang, Li; Valentine, Kathleen; Hammarstrom, Leif; Tommos, Cecilia. "Backbone and sidechain chemical shift assignments for alpha3Y"  J. Am. Chem. Soc. ., .-..

Assembly members:
a3Y, polymer, 67 residues, 7539.946 Da.

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

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

Entity Sequences (FASTA):
a3Y: GSRVKALEEKVKALEEKVKA LGGGGRIEELKKKYEELKKK IEELGGGGEVKKVEEEVKKL EEEIKKL

Data sets:
Data typeCount
13C chemical shifts309
15N chemical shifts65
1H chemical shifts509

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1a3Y1

Entities:

Entity 1, a3Y 67 residues - 7539.946 Da.

1   GLYSERARGVALLYSALALEUGLUGLULYS
2   VALLYSALALEUGLUGLULYSVALLYSALA
3   LEUGLYGLYGLYGLYARGILEGLUGLULEU
4   LYSLYSLYSTYRGLUGLULEULYSLYSLYS
5   ILEGLUGLULEUGLYGLYGLYGLYGLUVAL
6   LYSLYSVALGLUGLUGLUVALLYSLYSLEU
7   GLUGLUGLUILELYSLYSLEU

Samples:

sample_1: a3Y, [U-100% 13C; U-100% 15N], 0.95 mM; sodium acetate, [U-100% 2H], 30 mM; sodium chloride 30 mM; DSS 0.25 mM; sodium azide 0.02 % (w/v); H2O 92%; D2O 8%

sample_2: a3Y, [U-100% 13C; U-100% 15N], 0.95 mM; sodium acetate, [U-100% 2H], 30 mM; sodium chloride 30 mM; DSS 0.25 mM; sodium azide 0.02 % (w/v); D2O 99.99%

sample_3: a3Y, [U-10% 13C; U-100% 15N], 0.95 mM; sodium acetate, [U-100% 2H], 30 mM; sodium chloride 30 mM; DSS 0.25 mM; sodium azide 0.02 % (w/v); sodium azide 99.99%

sample_conditions_1: ionic strength: 60 mM; pH: 5.6; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D H(CC)(CO)NH TOCSYsample_1isotropicsample_conditions_1
3D CC(CO)NH TOCSYsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D (H)CCH3-TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESY aromaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
4D 1H-15N NOESYsample_1isotropicsample_conditions_1
4D 1H-13C NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_3isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

Felix, Accelrys Software Inc. - processing

SPARKY v3.113, Goddard - chemical shift assignment, NOE integration, peak picking

TALOS+, Cornilescu, Delaglio and Bax - secondary structure analysis

CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

PSVS v1.5, Bhattacharya and Montelione - structure evaluation

NMR spectrometers:

  • Bruker Avance 750 MHz
  • Bruker Avance 500 MHz

Related Database Links:

BMRB 18703
PDB

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts