BMRB Entry 19343
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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/BMR19343
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Title: SOLUTION STRUCTURE OF OPA60 FROM N. GONORRHOEAE PubMed: 24813921
Deposition date: . Original release date: 2014-06-23
Authors: Columbus, Linda; Fox, Daniel; Larsson, Per; Lo, Ryan; Kroncke, Brett; Kasson, Peter
Citation: Columbus, Linda; Fox, Daniel; Larsson, Per; Lo, Ryan; Kroncke, Brett; Kasson, Peter. "Structure of the Neisserial Outer Membrane Protein Opa60: Loop Flexibility Essential to Receptor Recognition and Bacterial Engulfment" J. Am. Chem. Soc. ., .-..
Assembly members:
OPA60, polymer, 238 residues, 26655.883 Da.
Natural source: Common Name: Neisseria gonorrhoeae Taxonomy ID: 485 Superkingdom: Bacteria Kingdom: not available Genus/species: Neisseria gonorrhoeae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
OPA60: ASEDGGRGPYVQADLAYAYE
HITHDYPEPTAPNKNKISTV
SDYFRNIRTRSVHPRVSVGY
DFGGWRIAADYARYRKWNNN
KYSVNIENVRIRKENGIRID
RKTENQENGTFHAVSSLGLS
AIYDFQINDKFKPYIGARVA
YGHVRHSIDSTKKTIEVTTV
PSNAPNGAVTTYNTDPKTQN
DYQSNSIRRVGLGVIAGVGF
DITPKLTLDAGYRYHNWGRL
ENTRFKTHEASLGVRYRF
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 106 |
| 13C chemical shifts | 316 |
| 15N chemical shifts | 106 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | OPA60 FROM N. GONORRHOEAE | 1 |
Entities:
Entity 1, OPA60 FROM N. GONORRHOEAE 238 residues - 26655.883 Da.
| 1 | ALA | SER | GLU | ASP | GLY | GLY | ARG | GLY | PRO | TYR | ||||
| 2 | VAL | GLN | ALA | ASP | LEU | ALA | TYR | ALA | TYR | GLU | ||||
| 3 | HIS | ILE | THR | HIS | ASP | TYR | PRO | GLU | PRO | THR | ||||
| 4 | ALA | PRO | ASN | LYS | ASN | LYS | ILE | SER | THR | VAL | ||||
| 5 | SER | ASP | TYR | PHE | ARG | ASN | ILE | ARG | THR | ARG | ||||
| 6 | SER | VAL | HIS | PRO | ARG | VAL | SER | VAL | GLY | TYR | ||||
| 7 | ASP | PHE | GLY | GLY | TRP | ARG | ILE | ALA | ALA | ASP | ||||
| 8 | TYR | ALA | ARG | TYR | ARG | LYS | TRP | ASN | ASN | ASN | ||||
| 9 | LYS | TYR | SER | VAL | ASN | ILE | GLU | ASN | VAL | ARG | ||||
| 10 | ILE | ARG | LYS | GLU | ASN | GLY | ILE | ARG | ILE | ASP | ||||
| 11 | ARG | LYS | THR | GLU | ASN | GLN | GLU | ASN | GLY | THR | ||||
| 12 | PHE | HIS | ALA | VAL | SER | SER | LEU | GLY | LEU | SER | ||||
| 13 | ALA | ILE | TYR | ASP | PHE | GLN | ILE | ASN | ASP | LYS | ||||
| 14 | PHE | LYS | PRO | TYR | ILE | GLY | ALA | ARG | VAL | ALA | ||||
| 15 | TYR | GLY | HIS | VAL | ARG | HIS | SER | ILE | ASP | SER | ||||
| 16 | THR | LYS | LYS | THR | ILE | GLU | VAL | THR | THR | VAL | ||||
| 17 | PRO | SER | ASN | ALA | PRO | ASN | GLY | ALA | VAL | THR | ||||
| 18 | THR | TYR | ASN | THR | ASP | PRO | LYS | THR | GLN | ASN | ||||
| 19 | ASP | TYR | GLN | SER | ASN | SER | ILE | ARG | ARG | VAL | ||||
| 20 | GLY | LEU | GLY | VAL | ILE | ALA | GLY | VAL | GLY | PHE | ||||
| 21 | ASP | ILE | THR | PRO | LYS | LEU | THR | LEU | ASP | ALA | ||||
| 22 | GLY | TYR | ARG | TYR | HIS | ASN | TRP | GLY | ARG | LEU | ||||
| 23 | GLU | ASN | THR | ARG | PHE | LYS | THR | HIS | GLU | ALA | ||||
| 24 | SER | LEU | GLY | VAL | ARG | TYR | ARG | PHE |
Samples:
sample_1: OPA60, [U-100% 13C; U-100% 15N; U-80% 2H], 800 ± 100 uM; Dodecyl Phosphcholine 150 ± 10 mM; sodium phosphate 20 mM; sodium chloride 150 mM
sample_conditions_1: temperature: 313 K; pH: 6.2; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR_NIH v2.31, Schwieters, Kuszewski, Tjandra and Clore - structure solution
CARA v1.8.4.2, Keller and Wuthrich - chemical shift assignment
GROMACS v4.5, Lindahl - refinement
NMRPipe v7.9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
TOPSPIN v3.0, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts