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
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Title: NMR structure of Excalibur domain of CbpL PubMed: 27917891
Deposition date: 2016-04-08 Original release date: 2016-12-09
Authors: Pantoja-Uceda, D.; Trevino, M.; Bruix, M.
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).
Assembly members:
entity_1, polymer, 47 residues, 5145.461 Da.
entity_CA, non-polymer, 40.078 Da.
Natural source: Common Name: Streptococcus pneumoniae Taxonomy ID: 1313 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus pneumoniae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GASEENIHFSSCKEAWANGY
SDIHEGEPGYSAKLDRDHDG
VACELKN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 165 |
| 15N chemical shifts | 49 |
| 1H chemical shifts | 287 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | CALCIUM ION | 2 |
Entities:
Entity 1, entity_1 47 residues - 5145.461 Da.
| 1 | GLY | ALA | SER | GLU | GLU | ASN | ILE | HIS | PHE | SER | ||||
| 2 | SER | CYS | LYS | GLU | ALA | TRP | ALA | ASN | GLY | TYR | ||||
| 3 | SER | ASP | ILE | HIS | GLU | GLY | GLU | PRO | GLY | TYR | ||||
| 4 | SER | ALA | LYS | LEU | ASP | ARG | ASP | HIS | ASP | GLY | ||||
| 5 | VAL | ALA | CYS | GLU | LEU | LYS | ASN |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCOi | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCAi | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HC(C)H-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)CCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(NCOCA)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)N(COCA)NH | sample_1 | isotropic | sample_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 simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts