BMRB Entry 11080
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR11080
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Title: 3D structure of Pin from the psychrophilic archeon Cenarcheaum symbiosum (CsPin) PubMed: 21138844
Deposition date: 2009-11-17 Original release date: 2011-06-03
Authors: Zhukov, Igor; Jaremko, Lukasz; Jaremko, Mariusz
Citation: Jaremko, ukasz; Jaremko, Mariusz; Elfaki, Imadeldin; Mueller, Jonathan; Ejchart, Andrzej; Bayer, Peter; Zhukov, Igor. "Structure and dynamics of the first archaeal parvulin reveal a new functionally important loop in parvulin-type prolyl isomerases." J. Biol. Chem. 286, 6554-6565 (2011).
Assembly members:
CsPin, polymer, 97 residues, Formula weight is not available
Natural source: Common Name: Cenarchaeum symbiosum A Taxonomy ID: 414004 Superkingdom: Archaea Kingdom: not available Genus/species: Cenarchaeum symbiosum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
CsPin: GPMGSMADKIKCSHILVKKQ
GEALAVQERLKAGEKFGKLA
KELSIDGGSAKRDGSLGYFG
RGKMVKPFEDAAFRLQVGEV
SEPVKSEFGYHVIKRLG
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- order_parameters
| Data type | Count |
| 13C chemical shifts | 327 |
| 15N chemical shifts | 90 |
| 1H chemical shifts | 660 |
| heteronuclear NOE values | 74 |
| order parameters | 74 |
| T1 relaxation values | 160 |
| T2 relaxation values | 160 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CsPin | 1 |
Entities:
Entity 1, CsPin 97 residues - Formula weight is not available
residues 1-5 non-native affinity tag
| 1 | GLY | PRO | MET | GLY | SER | MET | ALA | ASP | LYS | ILE | ||||
| 2 | LYS | CYS | SER | HIS | ILE | LEU | VAL | LYS | LYS | GLN | ||||
| 3 | GLY | GLU | ALA | LEU | ALA | VAL | GLN | GLU | ARG | LEU | ||||
| 4 | LYS | ALA | GLY | GLU | LYS | PHE | GLY | LYS | LEU | ALA | ||||
| 5 | LYS | GLU | LEU | SER | ILE | ASP | GLY | GLY | SER | ALA | ||||
| 6 | LYS | ARG | ASP | GLY | SER | LEU | GLY | TYR | PHE | GLY | ||||
| 7 | ARG | GLY | LYS | MET | VAL | LYS | PRO | PHE | GLU | ASP | ||||
| 8 | ALA | ALA | PHE | ARG | LEU | GLN | VAL | GLY | GLU | VAL | ||||
| 9 | SER | GLU | PRO | VAL | LYS | SER | GLU | PHE | GLY | TYR | ||||
| 10 | HIS | VAL | ILE | LYS | ARG | LEU | GLY |
Samples:
sample_1: CsPin, [U-100% 13C; U-100% 15N], 0.6 ± 0.2 mM; TRIS 20 mM; DTT 3 mM; NaCl 50 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.1 M; pH: 7.5; pressure: 1 atm; temperature: 289 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC No.2 | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC No.3 | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - geometry optimization, refinement, structure solution
SPARKY v3.114, Goddard - data analysis, peak picking
NMR spectrometers:
- Varian VNMRS 800 MHz
- Varian Unity+ 500 MHz
- Varian VNMRS 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts