BMRB Entry 25350
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25350
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Title: Solution structure of PsbQ from spinacia oleracea PubMed: 26138376
Deposition date: 2014-11-19 Original release date: 2015-07-27
Authors: Rathner, Petr; Mueller, Norbert; Wimmer, Reinhard; Chandra, Kousik
Citation: Rathner, Petr; Walnerova, Adriana; Hornicakova, Michaela; Wohlschlager, Christian; Chandra, Kousik; Kohoutova, Jaroslava; Ettrich, Ruediger; Wimmer, Reinhard; Mueller, Norbert. "Solution NMR and molecular dynamics reveal a persistent alpha helix within the dynamic region of PsbQ from photosystem II of higher plants" Proteins 83, 1677-1686 (2015).
Assembly members:
PsbQ, polymer, 149 residues, 16544.906 Da.
Natural source: Common Name: spinach Taxonomy ID: 3562 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: spinacia oleracea
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
PsbQ: EARPIVVGPPPPLSGGLPGT
ENSDQARDGTLPYTKDRFYL
QPLPPTEAAQRAKVSASEIL
NVKQFIDRKAWPSLQNDLRL
RASYLRYDLKTVISAKPKDE
KKSLQELTSKLFSSIDNLDH
AAKIKSPTEAEKYYGQTVSN
INEVLAKLG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 638 |
| 15N chemical shifts | 148 |
| 1H chemical shifts | 924 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PsbQ | 1 |
Entities:
Entity 1, PsbQ 149 residues - 16544.906 Da.
| 1 | GLU | ALA | ARG | PRO | ILE | VAL | VAL | GLY | PRO | PRO | ||||
| 2 | PRO | PRO | LEU | SER | GLY | GLY | LEU | PRO | GLY | THR | ||||
| 3 | GLU | ASN | SER | ASP | GLN | ALA | ARG | ASP | GLY | THR | ||||
| 4 | LEU | PRO | TYR | THR | LYS | ASP | ARG | PHE | TYR | LEU | ||||
| 5 | GLN | PRO | LEU | PRO | PRO | THR | GLU | ALA | ALA | GLN | ||||
| 6 | ARG | ALA | LYS | VAL | SER | ALA | SER | GLU | ILE | LEU | ||||
| 7 | ASN | VAL | LYS | GLN | PHE | ILE | ASP | ARG | LYS | ALA | ||||
| 8 | TRP | PRO | SER | LEU | GLN | ASN | ASP | LEU | ARG | LEU | ||||
| 9 | ARG | ALA | SER | TYR | LEU | ARG | TYR | ASP | LEU | LYS | ||||
| 10 | THR | VAL | ILE | SER | ALA | LYS | PRO | LYS | ASP | GLU | ||||
| 11 | LYS | LYS | SER | LEU | GLN | GLU | LEU | THR | SER | LYS | ||||
| 12 | LEU | PHE | SER | SER | ILE | ASP | ASN | LEU | ASP | HIS | ||||
| 13 | ALA | ALA | LYS | ILE | LYS | SER | PRO | THR | GLU | ALA | ||||
| 14 | GLU | LYS | TYR | TYR | GLY | GLN | THR | VAL | SER | ASN | ||||
| 15 | ILE | ASN | GLU | VAL | LEU | ALA | LYS | LEU | GLY |
Samples:
sample_1: PsbQ, [U-13C; U-15N], 0.8 mM; sodium phosphate 20 mM; sodium azide 50 uM; EDTA 1 mM; D2O, [U-100% 2H], 10%; H2O 90%
sample_2: PsbQ, [U-13C; U-15N], 0.8 mM; sodium phosphate 20 mM; sodium azide 50 uM; EDTA 1 mM; D2O, [U-100% 2H], 100%
sample_conditions_1: ionic strength: 0.06 M; pH: 7.0; pressure: 1 atm; temperature: 298.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HC(C)H-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D (H)C(C)(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HC(C)H-COSY | sample_1 | isotropic | sample_conditions_1 |
| 3D TOCSY-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCD)HD | sample_1 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCDCE)HE | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.1, Bruker Biospin - collection, data analysis
CARA v1.5.5, Keller and Wuthrich - chemical shift assignment, peak picking
TALOS, Cornilescu, Delaglio and Bax - data analysis
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution
YASARA v12.1.19, YASARA Biosciences - geometry optimization, refinement
NMR spectrometers:
- Bruker AVIII 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts