BMRB Entry 16944
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16944
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Title: Chemical shift assignment of CpR82G from Clostridium perfringens. North East Structural Genomics Consortium Target CpR82g.
Deposition date: 2010-05-21 Original release date: 2010-06-22
Authors: Mobley, Charles; Lee, Hsiau-Wei; Lee, Dan; Ciccosanti, Colleen; Janjua, Haleema; Acton, Thomas; Xiao, Rong; Everrett, John; Montelione, Gaetano; Prestegard, James
Citation: Mobley, Charles; Lee, Hsiau-Wei; Montelione, Gaetano; Prestegard, James. "Solution Structure of CpR82G" Not known ., .-..
Assembly members:
CpR82G, polymer, 68 residues, 12660.391 Da.
Natural source: Common Name: Clostridium perfringens Taxonomy ID: 1502 Superkingdom: Bacteria Kingdom: not available Genus/species: Clostridium perfringens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
CpR82G: MKTGIVNVSSSLNVRSSAST
SSKVIGSLSGNTKVTIVGEE
GAFYKIEYKGSHGYVAKEYI
LEHHHHHH
- assigned_chemical_shifts
- RDCs
| Data type | Count |
| 13C chemical shifts | 244 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 342 |
| residual dipolar couplings | 95 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CpR82G | 1 |
Entities:
Entity 1, CpR82G 68 residues - 12660.391 Da.
LEHHHHHH are at the C-terminus as part of a His -Tag. It is not included in the coordinate file.
| 1 | MET | LYS | THR | GLY | ILE | VAL | ASN | VAL | SER | SER | ||||
| 2 | SER | LEU | ASN | VAL | ARG | SER | SER | ALA | SER | THR | ||||
| 3 | SER | SER | LYS | VAL | ILE | GLY | SER | LEU | SER | GLY | ||||
| 4 | ASN | THR | LYS | VAL | THR | ILE | VAL | GLY | GLU | GLU | ||||
| 5 | GLY | ALA | PHE | TYR | LYS | ILE | GLU | TYR | LYS | GLY | ||||
| 6 | SER | HIS | GLY | TYR | VAL | ALA | LYS | GLU | TYR | ILE | ||||
| 7 | LEU | GLU | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: CpR82G, [U-100% 13C; U-100% 15N], 1.01 mM; sodium azide 0.02%; DTT 100 mM; Calcium Chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 95%; D2O 5%
sample_2: CpR82G, U-5% 13C; U-100% 15N, 0.98 mM; sodium azide 0.02%; DTT 100 mM; Calcium Chloride 5 mM; sodium chloride 100 mM; MES 20 mM; H2O 95%; D2O 5%
sample_1_Peg: CpR82G, [U-100% 13C; U-100% 15N], 0.67 mM; sodium azide 0.016%; DTT 81.73 mM; Calcium Chloride 4.09 mM; sodium chloride 81.73 mM; MES 16.35 mM; C12E5 PEG 4%; Hexanol 1.25%; H2O 82.88%; D2O 17.12%
sample_1_Gel: CpR82G 0.92 mM; sodium azide 0.018%; DTT 91.67 mM; Calcium Chloride 4.58 mM; sodium chloride 91.67 mM; MES 18.32 mM; Positively Charged Compressed Polyacrylamide Gel 7%; H2O 91.3%; D2O 8.7%
sample_conditions_1: ionic strength: 205 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC CT 28ms delay | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC CT 42ms delay | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC CT 56ms delay | sample_2 | isotropic | sample_conditions_1 |
| NH-J-modulation | sample_1_Peg | isotropic | sample_conditions_1 |
| NH-J-modulation | sample_1_Gel | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| hbcbcgcdhdA | sample_1 | isotropic | sample_conditions_1 |
| hbcbcgcdceheA | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1.5, Guntert, Mumenthaler and Wuthrich - structure solution
X-PLOR NIH v2.18, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMRViewJ v8.0.b17, Johnson, One Moon Scientific - chemical shift assignment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
PSVS, Bhattacharya and Montelione - data analysis
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts