BMRB Entry 16254
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16254
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Li, Shenhui; Zhang, Yuan; Hong, Mei. "3D (13)C-(13)C-(13)C correlation NMR for de novo distance determination of solid proteins and application to a human alpha-defensin." J. Magn. Reson. 202, 203-210 (2010).
PubMed: 19963419
Assembly members:
HNP-1, polymer, 30 residues, 3452.115 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pGEX-2T-Kana+GST_ProHNP-1
Entity Sequences (FASTA):
HNP-1: ACYCRIPACIAGERRYGTCI
YQGRLWAFCC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 115 |
| 15N chemical shifts | 30 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HNP-1 | 1 |
Entities:
Entity 1, HNP-1 30 residues - 3452.115 Da.
| 1 | ALA | CYS | TYR | CYS | ARG | ILE | PRO | ALA | CYS | ILE | |
| 2 | ALA | GLY | GLU | ARG | ARG | TYR | GLY | THR | CYS | ILE | |
| 3 | TYR | GLN | GLY | ARG | LEU | TRP | ALA | PHE | CYS | CYS |
Samples:
sample_1: HNP-1; PEG400 60% w/v; Cacodylate 30 mM; Lithium Sulfate 60 mM
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 268 K
sample_conditions_2: pH: 6.5; pressure: 1 atm; temperature: 253 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 13C-13C DARR 40 ms, 100 ms & 200 ms | sample_1 | solid | sample_conditions_1 |
| 2D 15N-15N PDSD 3 s | sample_1 | solid | sample_conditions_1 |
| 2D CM5RR 0.8 ms & 1.5 ms | sample_1 | solid | sample_conditions_2 |
| 2D CHHC 200 us & 300 us | sample_1 | solid | sample_conditions_2 |
| 3D 15N-13C-13C NCACX | sample_1 | solid | sample_conditions_1 |
| 3D 15N-13C-13C NCOCX | sample_1 | solid | sample_conditions_1 |
| 2D 15N-13C NCX | sample_1 | solid | sample_conditions_2 |
Software:
X-PLOR NIH v2.21, Schwieters, Kuszewski, Tjandra and Clore - refinement
SPARKY v3.113, Goddard - chemical shift assignment
TOPSPIN v1.3, Bruker Biospin - processing
Chimera v1.3, Pettersen, E.F., Goddard, T.D., Huang, C.C., Couch, G.S., Greenblatt, D.M., Meng, E.C., and Ferrin, T.E - refinement
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 900 MHz