BMRB Entry 16033
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16033
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Title: Solution structure and dynamics of S100A5 in the apo states PubMed: 19536568
Deposition date: 2008-11-17 Original release date: 2009-06-24
Authors: Bertini, Ivano; Das Gupta, Soumyasr; Hu, Xiaoyu; Karavelas, Tilemachos; Luchinat, Claudio; Parigi, Giacomo; Yuan, Jing
Citation: Bertini, Ivano; Das Gupta, Soumyasri; Hu, Xiaoyu; Karavelas, Tilemachos; Luchinat, Claudio; Parigi, Giacomo; Yuan, Jing. "Solution structure and dynamics of S100A5 in the apo and Ca2+-bound states." J. Biol. Inorg. Chem. 14, 1097-1107 (2009).
Assembly members:
S100A5, polymer, 92 residues, 10759.492 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
S100A5: METPLEKALTTMVTTFHKYS
GREGSKLTLSRKELKELIKK
ELCLGEMKESSIDDLMKSLD
KNSDQEIDFKEYSVFLTMLC
MAYNDFFLEDNK
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
Data type | Count |
13C chemical shifts | 392 |
15N chemical shifts | 92 |
1H chemical shifts | 676 |
heteronuclear NOE values | 76 |
T1 relaxation values | 67 |
T2 relaxation values | 67 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | entity_1 | 1 |
2 | entity_2 | 1 |
Entities:
Entity 1, entity_1 92 residues - 10759.492 Da.
1 | MET | GLU | THR | PRO | LEU | GLU | LYS | ALA | LEU | THR | ||||
2 | THR | MET | VAL | THR | THR | PHE | HIS | LYS | TYR | SER | ||||
3 | GLY | ARG | GLU | GLY | SER | LYS | LEU | THR | LEU | SER | ||||
4 | ARG | LYS | GLU | LEU | LYS | GLU | LEU | ILE | LYS | LYS | ||||
5 | GLU | LEU | CYS | LEU | GLY | GLU | MET | LYS | GLU | SER | ||||
6 | SER | ILE | ASP | ASP | LEU | MET | LYS | SER | LEU | ASP | ||||
7 | LYS | ASN | SER | ASP | GLN | GLU | ILE | ASP | PHE | LYS | ||||
8 | GLU | TYR | SER | VAL | PHE | LEU | THR | MET | LEU | CYS | ||||
9 | MET | ALA | TYR | ASN | ASP | PHE | PHE | LEU | GLU | ASP | ||||
10 | ASN | LYS |
Samples:
sample_1: entity, [U-100% 15N], 0.4 mM; NaCl 100 mM
sample_2: entity, [U-100% 13C; U-100% 15N], 0.4 mM; NaCl 100 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
3D HNCO | sample_2 | isotropic | sample_conditions_1 |
3D HNCA | sample_2 | isotropic | sample_conditions_1 |
3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
3D HBHA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
1H-15N NOE | sample_1 | isotropic | sample_conditions_1 |
15N R1 | sample_1 | isotropic | sample_conditions_1 |
15N R2 | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection, processing
CARA v2.0, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement
NMR spectrometers:
- Bruker Avance 900 MHz
- Bruker Avance 700 MHz
- Bruker Avance 500 MHz
Related Database Links:
BMRB | 16034 |
PDB | |
EMBL | CAA79472 CAA79475 CAA79479 |
GB | AAH93955 AAH93957 EAW53316 EAW53317 |
PIR | B48219 |
REF | NP_002953 XP_001138899 XP_003817219 XP_004436112 XP_005610168 |
SP | P33763 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts