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BMRB Entry 16276

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16276
MolProbity Validation Chart

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Title: NMR structure of the SO2144 H-NOX domain from Shewanella oneidensis in the Fe(II)CO ligation state   PubMed: 19918063

Deposition date: 2009-05-05 Original release date: 2010-05-06

Authors: Erbil, William

Citation: Erbil, W. Kaya; Price, Mark; Wemmer, David; Marletta, Michael. "A structural basis for H-NOX signaling in Shewanella oneidensis by trapping a histidine kinase inhibitory conformation."  Proc. Natl. Acad. Sci. U.S.A. 106, 19753-19760 (2009).

Assembly members:
SO2144, polymer, 181 residues, 20534.734 Da.
CMO, non-polymer, 28.010 Da.
HEM, non-polymer, 616.487 Da.

Natural source:   Common Name: Shewanella oneidensis MR-1   Taxonomy ID: 211586   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Shewanella oneidensis

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

Entity Sequences (FASTA):
SO2144: MKGIIFNVLEDMVVAQCGMS VWNELLEKHAPKDRVYVSAK SYAESELFSIVQDVAQRLNM PIQDVVKAFGQFLFNGLASR HTDVVDKFDDFTSLVMGIHD VIHLEVNKLYHEPSLPHING QLLPNNQIALRYSSPRRLCF CAEGLLFGAAQHFQQKIQIS HDTCMHTGADHCMLIIELQN D

Data sets:
Data typeCount
13C chemical shifts709
15N chemical shifts176
1H chemical shifts1206

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1SO21441
2CMO2
3PROTOPORPHYRIN IX CONTAINING FE3

Entities:

Entity 1, SO2144 181 residues - 20534.734 Da.

1   METLYSGLYILEILEPHEASNVALLEUGLU
2   ASPMETVALVALALAGLNCYSGLYMETSER
3   VALTRPASNGLULEULEUGLULYSHISALA
4   PROLYSASPARGVALTYRVALSERALALYS
5   SERTYRALAGLUSERGLULEUPHESERILE
6   VALGLNASPVALALAGLNARGLEUASNMET
7   PROILEGLNASPVALVALLYSALAPHEGLY
8   GLNPHELEUPHEASNGLYLEUALASERARG
9   HISTHRASPVALVALASPLYSPHEASPASP
10   PHETHRSERLEUVALMETGLYILEHISASP
11   VALILEHISLEUGLUVALASNLYSLEUTYR
12   HISGLUPROSERLEUPROHISILEASNGLY
13   GLNLEULEUPROASNASNGLNILEALALEU
14   ARGTYRSERSERPROARGARGLEUCYSPHE
15   CYSALAGLUGLYLEULEUPHEGLYALAALA
16   GLNHISPHEGLNGLNLYSILEGLNILESER
17   HISASPTHRCYSMETHISTHRGLYALAASP
18   HISCYSMETLEUILEILEGLULEUGLNASN
19   ASP

Entity 2, CMO - C O - 28.010 Da.

1   CMO

Entity 3, PROTOPORPHYRIN IX CONTAINING FE - C34 H32 Fe N4 O4 - 616.487 Da.

1   HEM

Samples:

sample_1: H-NOX, [U-99% 13C; U-99% 15N], 0.4 – 0.8 mM; K3PO4 50 mM; DTT 5 mM; glycerol 5%; H2O 90%; D2O 10%

sample_2: H-NOX, [U-99% 13C; U-99% 15N], 0.4 – 0.8 mM; K3PO4 50 mM; DTT 5 mM; glycerol 5%; D2O 100%

sample_3: H-NOX, [U-99% 15N], 0.4 – 0.8 mM; K3PO4 50 mM; DTT 5 mM; glycerol 5%; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_3isotropicsample_conditions_1
2D 13C-filtered [F1,F2] NOESYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker DRX 900 MHz
  • Bruker DRX 800 MHz
  • Bruker DRX 600 MHz
  • Bruker DRX 500 MHz

Related Database Links:

BMRB 16278
PDB
GB AAN55189
REF NP_717745 WP_011072197

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