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
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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
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 71 |
15N chemical shifts | 103 |
1H chemical shifts | 250 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | Two-component response regulator | 1 |
2 | CALCIUM ION | 2 |
3 | BERYLLIUM TRIFLUORIDE ION | 3 |
Entities:
Entity 1, Two-component response regulator 123 residues - 13606.619 Da.
1 | GLY | SER | HIS | MET | THR | GLU | ARG | ARG | LEU | ARG | ||||
2 | VAL | LEU | VAL | VAL | GLU | ASP | GLU | SER | MET | ILE | ||||
3 | ALA | MET | LEU | ILE | GLU | ASP | THR | LEU | CYS | GLU | ||||
4 | LEU | GLY | HIS | GLU | VAL | ALA | ALA | THR | ALA | SER | ||||
5 | ARG | MET | GLN | GLU | ALA | LEU | ASP | ILE | ALA | ARG | ||||
6 | LYS | GLY | GLN | PHE | ASP | ILE | ALA | ILE | ILE | ASP | ||||
7 | VAL | ASN | LEU | ASP | GLY | GLU | PRO | SER | TYR | PRO | ||||
8 | VAL | ALA | ASP | ILE | LEU | ALA | GLU | ARG | ASN | VAL | ||||
9 | PRO | PHE | ILE | PHE | ALA | THR | GLY | TYR | GLY | SER | ||||
10 | LYS | GLY | LEU | ASP | THR | ARG | TYR | SER | ASN | ILE | ||||
11 | PRO | LEU | LEU | THR | LYS | PRO | PHE | LEU | ASP | SER | ||||
12 | GLU | LEU | GLU | ALA | VAL | LEU | VAL | GLN | ILE | SER | ||||
13 | LYS | GLU | VAL |
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:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_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