BMRB Entry 51174
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51174
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Title: Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis PubMed: 35245056
Deposition date: 2021-11-10 Original release date: 2022-03-04
Authors: Anderson, Janet; Hernandez, Griselda; LeMaster, David
Citation: Anderson, Janet; Hernandez, Griselda; LeMaster, David. "Molecular Dynamics-Assisted Optimization of Protein NMR Relaxation Analysis" J. Chem. Theory Comput. 18, 2091-2104 (2022).
Assembly members:
entity_1, polymer, 76 residues, Formula weight is not available
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: pet11a
Entity Sequences (FASTA):
entity_1: MQIFVKTLTGKTITLEVEPS
DTIENVKAKIQDKEGIPPDQ
QRLIFAGKQLEDGRTLSDYN
IQKESTLHLVLRLRGG
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| T1 relaxation values | 140 |
| T2 relaxation values | 140 |
| heteronuclear NOE values | 140 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ubiquitin | 1 |
Entities:
Entity 1, ubiquitin 76 residues - Formula weight is not available
| 1 | MET | GLN | ILE | PHE | VAL | LYS | THR | LEU | THR | GLY | ||||
| 2 | LYS | THR | ILE | THR | LEU | GLU | VAL | GLU | PRO | SER | ||||
| 3 | ASP | THR | ILE | GLU | ASN | VAL | LYS | ALA | LYS | ILE | ||||
| 4 | GLN | ASP | LYS | GLU | GLY | ILE | PRO | PRO | ASP | GLN | ||||
| 5 | GLN | ARG | LEU | ILE | PHE | ALA | GLY | LYS | GLN | LEU | ||||
| 6 | GLU | ASP | GLY | ARG | THR | LEU | SER | ASP | TYR | ASN | ||||
| 7 | ILE | GLN | LYS | GLU | SER | THR | LEU | HIS | LEU | VAL | ||||
| 8 | LEU | ARG | LEU | ARG | GLY | GLY |
Samples:
sample_1: ubiquitin, [U-15N; U-2H], 0.5 mM; sodium acetate, [U-99% 2H], 25 mM
sample_conditions_1: ionic strength: 16 mM; pH: 5.00; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| T1/R1 relaxation | sample_1 | isotropic | sample_conditions_1 |
| T2/R2 relaxation | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_1 | isotropic | sample_conditions_1 |
| T1/R1 relaxation | sample_1 | isotropic | sample_conditions_1 |
| T2/R2 relaxation | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.2.7 - collection
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker Avance 900 MHz