BMRB Entry 25324

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25324
MolProbity Validation Chart

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Title:
NMR solution structure of ligand-free OAA
Deposition date:
2014-11-10
Original release date:
2015-04-20
Authors:
Lee, Donghan; Carneiro, Marta; Koharudin, Leonardus; Griesinger, Christian; Gronenborn, Angela; Ban, David; Sabo, T. Michael; Trigo-Mourino, Pablo; Mazur, Adam
Citation:

Citation: Carneiro, Marta; Koharudin, Leonardus; Ban, David; Sabo, T. Michael; Trigo-Mourino, Pablo; Mazur, Adam; Griesinger, Christian; Gronenborn, Angela; Lee, Donghan. "Sampling of glycan-bound conformers by the anti-HIV lectin Oscillatoria agardhii agglutinin in the absence of sugar"  .

Assembly members:

Assembly members:
entity, polymer, 132 residues, 27843.732 Da.

Natural source:

Natural source:   Common Name: cyanobacteria   Taxonomy ID: 1160   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Planktothrix agardhii

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: PET26B

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: ALYNVENQWGGSSAPWNEGG QWEIGSRSDQNVVAINVESG DDGQTLNGTMTYAGEGPIGF RATLLGNNSYEVENQWGGDS APWHSGGNWILGSRENQNVV AINVESGDDGQTLNGTMTYA GEGPIGFKGTLT

Data sets:
Data typeCount
13C chemical shifts511
15N chemical shifts157
1H chemical shifts839

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 132 residues - 27843.732 Da.

1   ALALEUTYRASNVALGLUASNGLNTRPGLY
2   GLYSERSERALAPROTRPASNGLUGLYGLY
3   GLNTRPGLUILEGLYSERARGSERASPGLN
4   ASNVALVALALAILEASNVALGLUSERGLY
5   ASPASPGLYGLNTHRLEUASNGLYTHRMET
6   THRTYRALAGLYGLUGLYPROILEGLYPHE
7   ARGALATHRLEULEUGLYASNASNSERTYR
8   GLUVALGLUASNGLNTRPGLYGLYASPSER
9   ALAPROTRPHISSERGLYGLYASNTRPILE
10   LEUGLYSERARGGLUASNGLNASNVALVAL
11   ALAILEASNVALGLUSERGLYASPASPGLY
12   GLNTHRLEUASNGLYTHRMETTHRTYRALA
13   GLYGLUGLYPROILEGLYPHELYSGLYTHR
14   LEUTHR

Samples:

sample_1: OAA, [U-100% 15N], 500 uM; sodium chloride 20 mM; sodium acetate 20 mM; sodium azide 3 mM; N-octylpentaoxyethylene 5 % w/w (C8E5/water); octanol 0.87 molar ratio C8E5/octanol; H2O 90%; D2O 10%

sample_2: OAA, [U-100% 13C; U-100% 15N], 2 mM; sodium chloride 20 mM; sodium acetate 20 mM; sodium azide 3 mM; H2O 90%; D2O 10%

sample_3: OAA, [U-100% 13C; U-100% 15N], 2 mM; sodium chloride 20 mM; sodium acetate 20 mM; sodium azide 3 mM; D2O 100%

sample_conditions_1: pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_3isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_3isotropicsample_conditions_1
3D HNCAsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_3isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
2D 1H-15N IPAP-HSQCsample_1isotropicsample_conditions_1
2D 1H-15N IPAP-HSQCsample_1anisotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

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

CARA, Keller and Wuthrich - data analysis

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 700 MHz
  • Bruker Avance 800 MHz
  • Bruker Avance 900 MHz

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