BMRB Entry 30064

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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/BMR30064
MolProbity Validation Chart

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Title:
NMR structure of Excalibur domain of CbpL
Deposition date:
2016-04-08
Original release date:
2016-12-09
Authors:
Pantoja-Uceda, D.; Trevino, M.; Bruix, M.
Citation:

Citation: Gutierrez-Fernandez, J.; Saleh, M.; Alcorlo, M.; Gomez-Mejia, A.; Pantoja-Uceda, D.; Trevino, M.; Voss, F.; Abdullah, M.; Galan-Bartual, S.; Seinen, J.; Sanchez-Murcia, P.; Gago, F.; Bruix, M.; Hammerschmidt, S.; Hermoso, J.. "Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis"  Sci. Rep. 6, 38094-38094 (2016).
PubMed: 27917891

Assembly members:

Assembly members:
entity_1, polymer, 47 residues, 5145.461 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source:   Common Name: Streptococcus pneumoniae   Taxonomy ID: 1313   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptococcus pneumoniae

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GASEENIHFSSCKEAWANGY SDIHEGEPGYSAKLDRDHDG VACELKN

Data sets:
Data typeCount
13C chemical shifts165
15N chemical shifts49
1H chemical shifts287

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2CALCIUM ION2

Entities:

Entity 1, entity_1 47 residues - 5145.461 Da.

1   GLYALASERGLUGLUASNILEHISPHESER
2   SERCYSLYSGLUALATRPALAASNGLYTYR
3   SERASPILEHISGLUGLYGLUPROGLYTYR
4   SERALALYSLEUASPARGASPHISASPGLY
5   VALALACYSGLULEULYSASN

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1   CA

Samples:

sample_1: Excalibur domain of CbpL, [U-99% 13C; U-99% 15N], 0.5 mM; CaCl2 3 mM; DSS 1%

sample_2: Excalibur domain of CbpL 0.5 mM; CaCl2 3 mM; DSS 1%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCOisample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCAisample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCCO)NHsample_1isotropicsample_conditions_1
3D (H)CC(CO)NHsample_1isotropicsample_conditions_1
3D HC(C)H-TOCSYsample_1isotropicsample_conditions_1
3D (H)CCH-TOCSYsample_1isotropicsample_conditions_1
3D H(NCOCA)NHsample_1isotropicsample_conditions_1
3D (H)N(COCA)NHsample_1isotropicsample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

NMRPipe v3.0, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY v3.113, Goddard - data analysis, peak picking

NMRView v5.0.20, Johnson, One Moon Scientific - data analysis

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

AMBER v9.0, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

  • Bruker Avance 800 MHz

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