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Biological Magnetic Resonance Data Bank


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BMRB Entry 19286

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19286
MolProbity Validation Chart

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Title: NMR Structure of BeF3 Activated Sma0114   PubMed: 24364624

Deposition date: 2013-06-04 Original release date: 2014-01-27

Authors: Sheftic, Sarah; Gage, Daniel; Alexandrescu, Andrei

Citation: Sheftic, Sarah; Gage, Daniel; Alexandrescu, Andrei. "NMR Structure of the HWE Kinase Associated Response Regulator Sma0114 in Its Activated State"  Biochemistry 53, 311-322 (2014).

Assembly members:
entity_1, polymer, 123 residues, 13606.619 Da.
entity_CA, non-polymer, 40.078 Da.
entity_BEF, non-polymer, 66.007 Da.

Natural source:   Common Name: Sinorhizobium meliloti   Taxonomy ID: 382   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Sinorhizobium meliloti

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

Entity Sequences (FASTA):
entity_1: GSHMTERRLRVLVVEDESMI AMLIEDTLCELGHEVAATAS RMQEALDIARKGQFDIAIID VNLDGEPSYPVADILAERNV PFIFATGYGSKGLDTRYSNI PLLTKPFLDSELEAVLVQIS KEV

Data sets:
Data typeCount
13C chemical shifts71
15N chemical shifts103
1H chemical shifts250

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1Two-component response regulator1
2CALCIUM ION2
3BERYLLIUM TRIFLUORIDE ION3

Entities:

Entity 1, Two-component response regulator 123 residues - 13606.619 Da.

1   GLYSERHISMETTHRGLUARGARGLEUARG
2   VALLEUVALVALGLUASPGLUSERMETILE
3   ALAMETLEUILEGLUASPTHRLEUCYSGLU
4   LEUGLYHISGLUVALALAALATHRALASER
5   ARGMETGLNGLUALALEUASPILEALAARG
6   LYSGLYGLNPHEASPILEALAILEILEASP
7   VALASNLEUASPGLYGLUPROSERTYRPRO
8   VALALAASPILELEUALAGLUARGASNVAL
9   PROPHEILEPHEALATHRGLYTYRGLYSER
10   LYSGLYLEUASPTHRARGTYRSERASNILE
11   PROLEULEUTHRLYSPROPHELEUASPSER
12   GLULEUGLUALAVALLEUVALGLNILESER
13   LYSGLUVAL

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1   CA

Entity 3, BERYLLIUM TRIFLUORIDE ION - Be F3 - 66.007 Da.

1   BEF

Samples:

sample_1: CALCIUM ION 1.5 mM; BERYLLIUM TRIFLUORIDE ION 36 mM; entity_1, [U-100% 15N], 0.5 mM; DTT 1 mM; sodium azide 0.02%

sample_2: CALCIUM ION 1.5 mM; BERYLLIUM TRIFLUORIDE ION 36 mM; entity_1, [U-100% 13C; U-100% 15N], 0.5 mM; DTT 1 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 38 mM; pH: 6.0; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1

Software:

Felix, Accelrys Software Inc. - processing

X-PLOR, Brunger - structure solution

NMR spectrometers:

  • Varian INOVA 600 MHz
  • Varian INOVA 800 MHz

Related Database Links:

BMRB 16905
PDB
EMBL CCM71308 CDH82688
GB AAK64716 AEG06710 AEG57042 AEH82764 AGG69741
REF NP_435304 WP_010967059 WP_033048070 WP_046066705

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