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Biological Magnetic Resonance Data Bank


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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
MolProbity Validation Chart

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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

Data sets:
Data typeCount
13C chemical shifts296
15N chemical shifts74
1H chemical shifts453

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1soluble domain of MmpS41

Entities:

Entity 1, soluble domain of MmpS4 90 residues - 9725.934 Da.

1   METHISLEUTHRTYRGLUILEPHEGLYPRO
2   PROGLYTHRVALALAASPILESERTYRPHE
3   ASPVALASNSERGLUPROGLNARGVALASP
4   GLYALAVALLEUPROTRPSERLEUHISILE
5   THRTHRASNASPALAALAVALMETGLYASN
6   ILEVALALAGLNGLYASNSERASPSERILE
7   GLYCYSARGILETHRVALASPGLYLYSVAL
8   ARGALAGLUARGVALSERASNGLUVALASN
9   ALATYRTHRTYRCYSLEUVALLYSSERALA

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_2isotropicsample_conditions_2
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_2
3D 1H-13C NOESYsample_3isotropicsample_conditions_3
3D HCCH-COSYsample_1isotropicsample_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:
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SPARKY: Backbone or all simulated shifts