BMRB Entry 16794
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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/BMR16794
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Title: NMR Solution Structure of Q7A1E8 protein from Staphylococcus aureus: Northeast Structural Genomics Consortium target: ZR215
Deposition date: 2010-03-28 Original release date: 2012-08-03
Authors: Swapna, G.V.T.; Montelione, Alexander; Wang, Dongyan; Ciccosanti, Colleen; Janjua, Haleema; Xiao, Rong; Acton, Thomas; Rost, Burkhard; Everett, John; Montelione, Gaetano
Citation: Swapna, G.V.T.; Montelione, Alexander; Wang, Dongyan; Ciccosanti, Colleen; Janjua, Haleema; Xiao, Rong; Acton, Thomas; Rost, Burkhard; Everett, John; Montelione, Gaetano. "NMR solution structure of Q7A1E8 protein from Staphylococcus aureus, Northeast Structural Genomics Consortium target: ZR215" Not known ., .-..
Assembly members:
ZR215, polymer, 80 residues, 9438.43 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Eubacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
ZR215: MAGDPMTFYNFIMGFQNDNT
PFGILAEHVSEDKAFPRLEE
RHQVIRAYVMSNYTDHQLIE
TTNRAISLYMANLEHHHHHH
- assigned_chemical_shifts
- coupling_constants
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 255 |
| 15N chemical shifts | 79 |
| 1H chemical shifts | 506 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ZR215 | 1 |
Entities:
Entity 1, ZR215 80 residues - 9438.43 Da.
Residues 1-5 represent the N-terminal tag and 73-80 represent the C-terminal hexa-His tag
| 1 | MET | ALA | GLY | ASP | PRO | MET | THR | PHE | TYR | ASN | |
| 2 | PHE | ILE | MET | GLY | PHE | GLN | ASN | ASP | ASN | THR | |
| 3 | PRO | PHE | GLY | ILE | LEU | ALA | GLU | HIS | VAL | SER | |
| 4 | GLU | ASP | LYS | ALA | PHE | PRO | ARG | LEU | GLU | GLU | |
| 5 | ARG | HIS | GLN | VAL | ILE | ARG | ALA | TYR | VAL | MET | |
| 6 | SER | ASN | TYR | THR | ASP | HIS | GLN | LEU | ILE | GLU | |
| 7 | THR | THR | ASN | ARG | ALA | ILE | SER | LEU | TYR | MET | |
| 8 | ALA | ASN | LEU | GLU | HIS | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: ZR215, [U-100% 13C; U-100% 15N], 0.71 mM; NaCl 100 mM
sample_conditions_1: ionic strength: 100 mM; pH: 7.5; pressure: 1 atm; temperature: 293 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 |
| 3D CBCA(CO)NH | 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | 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 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
AutoAssign v2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment
NMRPipe v2008, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY v2.3, Goddard - data analysis, peak picking
VNMRJ v2.1B, Varian - collection
TOPSPIN v2.1, Bruker Biospin - collection
AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - data analysis, geometry optimization, structure solution
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
AVS, Moseley and Montelione - chemical shift validation
PSVS v1.3, Bhattacharya and Montelione - structure validation
TALOS, Cornilescu, Delaglio and Bax - dihedral angle constriants
NMR spectrometers:
- Varian INOVA 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