BMRB Entry 18600
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18600
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Title: S67 PubMed: 23342149
Deposition date: 2012-07-18 Original release date: 2013-01-09
Authors: Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta
Citation: Loening, Nikolaus; Wilson, Zachary; Zobel-Thropp, Pamela; Binford, Greta. "Solution Structures of Two Homologous Venom Peptides from Sicarius dolichocephalus." PLoS ONE 8, e54401-e54401 (2013).
Assembly members:
S67, polymer, 36 residues, 4244.7665 Da.
Natural source: Common Name: Spiders Taxonomy ID: 571538 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Sicarius dolichocephalus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
S67: GTYCIELGERCPNPREGDWC
CHKCVPEGKRFYCRDQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 288 |
| 15N chemical shifts | 49 |
| 1H chemical shifts | 441 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S67 | 1 |
Entities:
Entity 1, S67 36 residues - 4244.7665 Da.
0Gly is an expression artifact
| 1 | GLY | THR | TYR | CYS | ILE | GLU | LEU | GLY | GLU | ARG | ||||
| 2 | CYS | PRO | ASN | PRO | ARG | GLU | GLY | ASP | TRP | CYS | ||||
| 3 | CYS | HIS | LYS | CYS | VAL | PRO | GLU | GLY | LYS | ARG | ||||
| 4 | PHE | TYR | CYS | ARG | ASP | GLN |
Samples:
13C_15N: S67, [U-98% 15N], 0.2 ± 5e-05 mM; H2O 95%; D2O, [U-2H], 5%
13C_15N-D2O: S67, [U-98% 15N], 0.35 ± 5e-05 mM; D2O, [U-2H], 100%
sample_new_1: S67, [U-13C; U-15N], 0.2 ± 0.05 mM; H2O 95%; D2O, [U-2H], 5%
Standard: ionic strength: 0.020 M; pH: 6.000; pressure: 1.000 atm; temperature: 310.000 K
21min: Time: 21.000 mins
37min: Time: 37.000 mins
54min: Time: 54.000 mins
70min: Time: 70.000 mins
93min: Time: 93.000 mins
117min: Time: 117.000 mins
155min: Time: 155.000 mins
194min: Time: 194.000 mins
330min: Time: 330.000 mins
507min: Time: 507.000 mins
12min: Time: 12.000 mins
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC/HMQC | 13C_15N | isotropic | Standard |
| 2D 1H-13C HSQC/HMQC | 13C_15N | isotropic | Standard |
| 3D HNCO | 13C_15N | isotropic | Standard |
| HNcaCo (HNcaCO) | 13C_15N | isotropic | Standard |
| HNcoCaCb (H[N[co[{CA|ca[C]}]]]) | 13C_15N | isotropic | Standard |
| 3D HNCACB | 13C_15N | isotropic | Standard |
| 2D 1H-1H NOESY | 13C_15N | isotropic | Standard |
| 2D 1H-1H TOCSY | 13C_15N | isotropic | Standard |
| HccoNH (HccoNH) | 13C_15N | isotropic | Standard |
| 3D C(CO)NH | 13C_15N | isotropic | Standard |
| 2D 1H-15N HSQC/HMQC | 13C_15N | isotropic | Standard |
| 3D 1H-15N NOESY | 13C_15N | isotropic | Standard |
| 3D 1H-13C NOESY | 13C_15N | isotropic | Standard |
| 3D 1H-13C NOESY | 13C_15N | isotropic | Standard |
| 3D HCACO | 13C_15N-D2O | isotropic | Standard |
| 3D HCCH-TOCSY | 13C_15N-D2O | isotropic | Standard |
| 3D 1H-13C NOESY | 13C_15N-D2O | isotropic | Standard |
| 2D 1H-13C HSQC/HMQC | 13C_15N-D2O | isotropic | Standard |
| 2D 1H-13C HSQC/HMQC | 13C_15N-D2O | isotropic | Standard |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 21min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 37min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 54min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 70min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 93min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 117min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 155min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 194min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 330min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 507min |
| 2D 1H-15N HSQC/HMQC | 13C_15N-D2O | isotropic | 12min |
| 13C CT-HSQC | sample_new_1 | solution | Standard |
| 13C CT-HSQC AROMATIC | sample_new_1 | solution | Standard |
| HNCACB | sample_new_1 | solution | Standard |
| HNCO | sample_new_1 | solution | Standard |
| HNCACO | sample_new_1 | solution | Standard |
| HNCOCACB | sample_new_1 | solution | Standard |
| 15N HMQC | sample_new_1 | solution | Standard |
| 1H NOESY (120MS) | sample_new_1 | solution | Standard |
| 1H TOCSY (120MS) | sample_new_1 | solution | Standard |
| CCCONH | sample_new_1 | solution | Standard |
| HCCONH | sample_new_1 | solution | Standard |
Software:
ARIA v2.3.2, Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E., Nilges M. - NOE assignment, structure calculation
AutoDep v4.3, PDBe - collection
CNS_1.2_PATCH_LEVEL v1, Brunger, Adams, Clore, Gros, Nilges and Read - data analysis
ANALYSIS v2.2, CCPN - chemical shift assignment, project management
TALOS+ v3.60F1, Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax - protein backbone dihedral angle prediction
TALOSPLUS_3.60F1 vany, Cornilescu, Delaglio and Bax - data analysis
NMR spectrometers:
- Bruker DMX 600 MHz
- Bruker Avance 750 MHz
- Bruker Avance 600 MHz
- Bruker Avance 600 MHz
- Bruker DMX, AVANCE 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