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Biological Magnetic Resonance Data Bank


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BMRB Entry 18322

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18322
MolProbity Validation Chart

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Title: Mrx1 reduced   PubMed: 22970802

Deposition date: 2012-03-10 Original release date: 2012-09-14

Authors: Buts, Lieven; Van Laer, Koen; Messens, Joris

Citation: Van Laer, Koen; Buts, Lieven; Foloppe, Nicolas; Vertommen, Didier; Van Belle, Karolien; Wahni, Khadija; Roos, Goedele; Nilsson, Lennart; Mateos, Luis; Rawat, Mamta; van Nuland, Nico; Messens, Joris. "Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria."  Mol. Microbiol. 86, 787-804 (2012).

Assembly members:
reduced_Mrx1, polymer, 92 residues, 9477.811 Da.

Natural source:   Common Name: high GC Gram+   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):
reduced_Mrx1: MVTAALTIYTTSWCGYCLRL KTALTANRIAYDEVDIEHNR AAAEFVGSVNGGNRTVPTVK FADGSTLTNPSADEVKAKLV KIAGLEHHHHHH

Data sets:
Data typeCount
13C chemical shifts370
15N chemical shifts90
1H chemical shifts587

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1reduced_Mrx11

Entities:

Entity 1, reduced_Mrx1 92 residues - 9477.811 Da.

1   METVALTHRALAALALEUTHRILETYRTHR
2   THRSERTRPCYSGLYTYRCYSLEUARGLEU
3   LYSTHRALALEUTHRALAASNARGILEALA
4   TYRASPGLUVALASPILEGLUHISASNARG
5   ALAALAALAGLUPHEVALGLYSERVALASN
6   GLYGLYASNARGTHRVALPROTHRVALLYS
7   PHEALAASPGLYSERTHRLEUTHRASNPRO
8   SERALAASPGLUVALLYSALALYSLEUVAL
9   LYSILEALAGLYLEUGLUHISHISHISHIS
10   HISHIS

Samples:

sample_1: reduced_Mrx1, [U-99% 13C; U-99% 15N], 0.8 – 1.0 mM; H2O 90 mM; D2O 10 mM

sample_conditions_1: ionic strength: 0 M; pH: 6.6; 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 NOESYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
HBCBCGCDHDsample_1isotropicsample_conditions_1
HBCBCGCDCEHEsample_1isotropicsample_conditions_1

Software:

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

NMRView, Johnson, One Moon Scientific - chemical shift assignment

CcpNMR, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

  • Varian Varian NMR Systems 600 MHz
  • Varian Varian NMR Systems 800 MHz

Related Database Links:

BMRB 18325
PDB
DBJ BAH27496 BAL67282 BAQ07378 GAA46837
EMBL CAL73212 CCC28276 CCC45545 CCC65800 CCE38648
GB AAK47635 ABQ75018 ABR07546 ACT26340 AEB05392
REF NP_856868 WP_003416827 WP_015291273 WP_015294259 WP_031679117
SP P9WN16 P9WN17

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts