BMRB Entry 18945
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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/BMR18945
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Title: k-Ssm1a
Deposition date: 2013-01-09 Original release date: 2014-01-13
Authors: King, Glenn; Undheim, Eivind; Mobli, Mehdi; Yang, Shilong; Rong, Mingqiang; Lai, Ren
Citation: Undheim, Eivind; Yang, Shilong; Mobli, Mehdi; Rong, Mingqiang; Lai, Ren; King, Glenn. "NMR study of k-Ssm1a" Not known ., .-..
Assembly members:
k-Ssm1a, polymer, 52 residues, 6214.842 Da.
Natural source: Common Name: Centipedes Taxonomy ID: 55038 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Scolopendra subspinipes
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
k-Ssm1a: TDDESSNKCAKTKRRENVCR
VCGNRSGNDEYYSECCESDY
RYHRCLDLLRNF
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 209 |
| 15N chemical shifts | 63 |
| 1H chemical shifts | 337 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | k-Ssm1a | 1 |
Entities:
Entity 1, k-Ssm1a 52 residues - 6214.842 Da.
| 1 | THR | ASP | ASP | GLU | SER | SER | ASN | LYS | CYS | ALA | ||||
| 2 | LYS | THR | LYS | ARG | ARG | GLU | ASN | VAL | CYS | ARG | ||||
| 3 | VAL | CYS | GLY | ASN | ARG | SER | GLY | ASN | ASP | GLU | ||||
| 4 | TYR | TYR | SER | GLU | CYS | CYS | GLU | SER | ASP | TYR | ||||
| 5 | ARG | TYR | HIS | ARG | CYS | LEU | ASP | LEU | LEU | ARG | ||||
| 6 | ASN | PHE |
Samples:
sample_1: ammonium acetate 20 mM; k-Ss1a, [U-13C; U-15N], 400 uM; D2O 5%; H2O 95%
sample_conditions_1: pH: 5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 4D HCC(CO)NH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
Software:
XEASY v3.2, Bartels et al. - chemical shift assignment, peak picking
TALOS vTALOS+, Cornilescu, Delaglio and Bax - chemical shift calculation, geometry optimization
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - data analysis, geometry optimization, structure solution
TOPSPIN v3.0, Bruker Biospin - collection, processing
Rowland NMR Toolkit v3.0, University of Connecticut - processing
NMR spectrometers:
- Bruker Avance 900 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts