BMRB Entry 18545
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18545
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Title: Calcium saturated form of human C85M S100A1 mutant
Deposition date: 2012-06-25 Original release date: 2013-06-24
Authors: Ruszczynska-Bartnik, Katarzyna; Budzinska, Monika; Zdanowski, Konrad; Ejchart, Andrzej
Citation: Ruszczynska-Bartnik, Katarzyna; Ejchart, Andrzej; Budzinska, Monika; Zdanowski, Konrad. "Solution structure of human holo-S100A1 C85M mutant" Not known ., .-..
Assembly members:
S100A1C85M, polymer, 93 residues, 10453.736 Da.
entity_CA, non-polymer, 40.078 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
Entity Sequences (FASTA):
S100A1C85M: GSELETAMETLINVFHAHSG
KEGDKYKLSKKELKELLQTE
LSGFLDAQKDVDAVDKVMKE
LDENGDGEVDFQEYVVLVAA
LTVAMNNFFWENS
| Data type | Count |
| 13C chemical shifts | 385 |
| 15N chemical shifts | 94 |
| 1H chemical shifts | 628 |
| heteronuclear NOE values | 209 |
| T1 relaxation values | 218 |
| T2 relaxation values | 216 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | C85M_S100A1, 1 | 1 |
| 2 | C85M_S100A1, 2 | 1 |
| 3 | CALCIUM ION_1 | 2 |
| 4 | CALCIUM ION_2 | 2 |
| 5 | CALCIUM ION_3 | 2 |
| 6 | CALCIUM ION_4 | 2 |
Entities:
Entity 1, C85M_S100A1, 1 93 residues - 10453.736 Da.
| 1 | GLY | SER | GLU | LEU | GLU | THR | ALA | MET | GLU | THR | ||||
| 2 | LEU | ILE | ASN | VAL | PHE | HIS | ALA | HIS | SER | GLY | ||||
| 3 | LYS | GLU | GLY | ASP | LYS | TYR | LYS | LEU | SER | LYS | ||||
| 4 | LYS | GLU | LEU | LYS | GLU | LEU | LEU | GLN | THR | GLU | ||||
| 5 | LEU | SER | GLY | PHE | LEU | ASP | ALA | GLN | LYS | ASP | ||||
| 6 | VAL | ASP | ALA | VAL | ASP | LYS | VAL | MET | LYS | GLU | ||||
| 7 | LEU | ASP | GLU | ASN | GLY | ASP | GLY | GLU | VAL | ASP | ||||
| 8 | PHE | GLN | GLU | TYR | VAL | VAL | LEU | VAL | ALA | ALA | ||||
| 9 | LEU | THR | VAL | ALA | MET | ASN | ASN | PHE | PHE | TRP | ||||
| 10 | GLU | ASN | SER |
Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100A1C85M, [U-98% 13C; U-98% 15N], 1 mM; TRIS, [U-99% 2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 10%; H2O 90%
sample_2: S100A1C85M, [U-98% 13C; U-98% 15N], 1 mM; TRIS, [U-99% 2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 100%
sample_3: S100A1C85M, [U-99% 15N], 1 mM; TRIS, [U-2H], 50 mM; sodium chloride 50 mM; CALCIUM ION 10 mM; D2O, [U-99% 2H], 10%; H2O 90%
sample_conditions_1: ionic strength: 0.05 M; pH: 7.0; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N HSQC type NOE | sample_3 | isotropic | sample_conditions_1 |
| 1H-15N HSQC type R1/R2 | sample_3 | isotropic | sample_conditions_1 |
Software:
SPARKY, Goddard - data analysis, peak picking
CARA v1.8, Keller and Wuthrich - chemical shift assignment
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CYANA v3.0, Peter Guntert - chemical shift assignment, data analysis, structure solution
X-PLOR NIH v2.26, Schwieters, Kuszewski, Tjandra and Clore - structure solution
NMR spectrometers:
- Varian INOVA 400 MHz
- Varian UnityPlus 500 MHz
- Varian Varian NMR System 700 MHz
Related Database Links:
| BMRB | 16360 17857 18087 18088 18089 18101 18230 18231 |
| PDB | |
| DBJ | BAE90380 BAG35086 BAG70130 BAG70260 |
| EMBL | CAA41107 CAH90674 |
| GB | AAH14392 AAI41992 AAI48020 AAP35584 AAP36328 |
| PRF | 2003367A |
| REF | NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015 |
| SP | P02639 P23297 Q5RC36 |
| TPG | DAA31796 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts