BMRB Entry 18602
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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/BMR18602
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Title: Solution structure of the soluble domain of MmpS4 from Mycobacterium tuberculosis PubMed: 23431276
Deposition date: 2012-07-19 Original release date: 2013-03-11
Authors: Xi, Zhaoyong; Sun, Peibei; Wang, Wei; Lai, Chaohua; Wu, Fangming; Tian, Changlin
Citation: Wells, Ryan; Jones, Christopher; Xi, Zhaoyong; Speer, Alexander; Danilchanka, Olga; Doornbos, Kathryn; Sun, Peibei; Wu, Fangming; Tian, Changlin; Niederweis, Michael. "Discovery of a Siderophore Export System Essential for Virulence of Mycobacterium tuberculosis" Plos Pathog. 9, e1003120-e1003120 (2013).
Assembly members:
soluble domain of MmpS4, polymer, 90 residues, 9725.934 Da.
Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
soluble domain of MmpS4: MHLTYEIFGPPGTVADISYF
DVNSEPQRVDGAVLPWSLHI
TTNDAAVMGNIVAQGNSDSI
GCRITVDGKVRAERVSNEVN
AYTYCLVKSA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 296 |
| 15N chemical shifts | 74 |
| 1H chemical shifts | 453 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | soluble domain of MmpS4 | 1 |
Entities:
Entity 1, soluble domain of MmpS4 90 residues - 9725.934 Da.
| 1 | MET | HIS | LEU | THR | TYR | GLU | ILE | PHE | GLY | PRO | |
| 2 | PRO | GLY | THR | VAL | ALA | ASP | ILE | SER | TYR | PHE | |
| 3 | ASP | VAL | ASN | SER | GLU | PRO | GLN | ARG | VAL | ASP | |
| 4 | GLY | ALA | VAL | LEU | PRO | TRP | SER | LEU | HIS | ILE | |
| 5 | THR | THR | ASN | ASP | ALA | ALA | VAL | MET | GLY | ASN | |
| 6 | ILE | VAL | ALA | GLN | GLY | ASN | SER | ASP | SER | ILE | |
| 7 | GLY | CYS | ARG | ILE | THR | VAL | ASP | GLY | LYS | VAL | |
| 8 | ARG | ALA | GLU | ARG | VAL | SER | ASN | GLU | VAL | ASN | |
| 9 | ALA | TYR | THR | TYR | CYS | LEU | VAL | LYS | SER | ALA |
Samples:
sample_1: MmpS4, [U-100% 13C; U-100% 15N], 0.2 – 0.5 mM; DTT 2 mM; sodium phosphate 50 mM; H2O 90%; D2O 10%
sample_2: MmpS4, [U-100% 15N], 0.2 – 0.5 mM; DTT 2 mM; sodium phosphate 50 mM; H2O 90%; D2O 10%
sample_3: MmpS4, [U-100% 13C; U-100% 15N], 0.2 – 0.5 mM; DTT 2 mM; sodium phosphate 50 mM; D2O 100%
sample_conditions_1: ionic strength: 0.108 M; pH: 7.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0.108 M; pH: 7.5; pressure: 1 atm; temperature: 298 K
sample_conditions_3: ionic strength: 0.108 M; pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY | sample_3 | isotropic | sample_conditions_3 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking
SPARKY, Goddard - data analysis, peak picking
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
NMR spectrometers:
- Varian INOVA 500 MHz
- Varian INOVA 700 MHz
- Bruker Avance 850 MHz
Related Database Links:
| BMRB | 18109 |
| PDB | |
| DBJ | BAH24756 BAL64310 BAQ04318 |
| EMBL | CAL70475 CCC25525 CCC42789 CCC63051 CCE35989 |
| GB | AAK44690 ABQ72177 ABR04800 ACT23482 AEB02585 |
| REF | NP_214965 NP_854122 WP_003402272 WP_015456133 WP_016719779 |
| SP | P0A5K3 P9WJS8 P9WJS9 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts