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Biological Magnetic Resonance Data Bank


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BMRB Entry 17927

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17927
MolProbity Validation Chart

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Title: Solution Structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus

Deposition date: 2011-09-09 Original release date: 2011-10-10

Authors: Harris, R.; Seidel, R.; Hillerich, B.; Gizzi, A.; Kar, A.; LaFleur, J.; Chamala, S.; Foti, R.; Villegas, G.; Evans, B.; Zencheck, W.; Girvin, M.; Almo, S.

Citation: Harris, R.; Seidel, R.; Hillerich, B.; Gizzi, A.; Kar, A.; LaFleur, J.; Chamala, S.; Foti, R.; Villegas, G.; Evans, B.; Zencheck, W.; Girvin, M.; Almo, S.. "Solution Structure of a putative thiol-disulfide oxidoreductase from Bacteroides vulgatus"  To be published ., .-..

Assembly members:
putative_thiol-disulfide_oxidoreductase, polymer, 152 residues, 17183.805 Da.

Natural source:   Common Name: Bacteroides vulgatus   Taxonomy ID: 821   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacteroides vulgatus

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

Entity Sequences (FASTA):
putative_thiol-disulfide_oxidoreductase: MSLRSGNPSAASFSYPDING KTVSLADLKGKYIYIDVWAT WCGPCRGELPALKELEEKYA GKDIHFVSLSCDKNKKAWEN MVTKDQLKGIQLHMGTDRTF MDAYLINGIPRFILLDRDGK IISANMTRPSDPKTAEKFNE LLGLEGHHHHHH

Data sets:
Data typeCount
13C chemical shifts644
15N chemical shifts153
1H chemical shifts1007

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1putative thiol-disulfide oxidoreductase1

Entities:

Entity 1, putative thiol-disulfide oxidoreductase 152 residues - 17183.805 Da.

N-term cloning artifact: MSL C-term cloning artifact: EGHHHHHH

1   METSERLEUARGSERGLYASNPROSERALA
2   ALASERPHESERTYRPROASPILEASNGLY
3   LYSTHRVALSERLEUALAASPLEULYSGLY
4   LYSTYRILETYRILEASPVALTRPALATHR
5   TRPCYSGLYPROCYSARGGLYGLULEUPRO
6   ALALEULYSGLULEUGLUGLULYSTYRALA
7   GLYLYSASPILEHISPHEVALSERLEUSER
8   CYSASPLYSASNLYSLYSALATRPGLUASN
9   METVALTHRLYSASPGLNLEULYSGLYILE
10   GLNLEUHISMETGLYTHRASPARGTHRPHE
11   METASPALATYRLEUILEASNGLYILEPRO
12   ARGPHEILELEULEUASPARGASPGLYLYS
13   ILEILESERALAASNMETTHRARGPROSER
14   ASPPROLYSTHRALAGLULYSPHEASNGLU
15   LEULEUGLYLEUGLUGLYHISHISHISHIS
16   HISHIS

Samples:

sample_1: putative thiol-disulfide oxidoreductase, [U-100% 13C; U-100% 15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM; D2O, [U-100% 2H], 10%; DSS 0.2 mM; H2O 90%

sample_2: putative thiol-disulfide oxidoreductase, [U-100% 13C; U-100% 15N], 1 mM; sodium phosphate 20 mM; sodium chloride 50 mM; DTT 1 mM; EDTA 1 mM; D2O, [U-100% 2H], 100%; DSS 0.2 mM

sample_conditions_1: ionic strength: 70 mM; pH: 5.8; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
15N HSQCsample_1isotropicsample_conditions_1
15N NOESY-HSQCsample_1isotropicsample_conditions_1
13C HSQCsample_2isotropicsample_conditions_1
aromatic 13C HSQCsample_2isotropicsample_conditions_1
13C NOESY-HSQCsample_2isotropicsample_conditions_1
13C aromatic NOESY-HSQCsample_2isotropicsample_conditions_1
HNCOsample_1isotropicsample_conditions_1
HNCACOsample_1isotropicsample_conditions_1
HNCAsample_1isotropicsample_conditions_1
HNCOCAsample_1isotropicsample_conditions_1
HNCACBsample_1isotropicsample_conditions_1
CBCACONHsample_1isotropicsample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CCPN_Analysis v2.1.5, CCPN - data analysis

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

MDDNMR v1.8, Orekhov, Jaravine, Maxim, Kazimiercsuk - processing

MDDGUI v1.0, Gutmanas, Arrowsmith - processing

NMR spectrometers:

  • Varian Inova 600 MHz
  • Bruker DRX 600 MHz

Related Database Links:

PDB
EMBL CDF17378 CUN52396 CUP75658 CUQ21146
GB ABR39649 AII64815 AII68048 ALA73774 ALK83822
REF WP_005848950 WP_007836144 WP_007856260 WP_011965399 WP_025018063

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