BMRB Entry 4053
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4053
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Title: Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate
Deposition date: 1997-08-01 Original release date: 2002-06-03
Authors: Wang, Jinfeng; Truckses, Dagmar; Abildgaard, Frits; Dzakula, Zeljko; Zolnai, Zsolt
Citation: Wang, Jinfeng; Truckses, Dagmar; Abildgaard, Frits; Dzakula, Zeljko; Zolnai, Zsolt. "Solution structures of Staphylococcal Nuclease from multidimensional, multinuclear NMR: nuclease-H124L and its ternary complex with Ca2+ and Thymidine-3'-5'-bisphosphate" J. Biomol. NMR 10, 143-164 (1997).
Assembly members:
staphylococcal nuclease, polymer, 149 residues, 16807 Da.
CA, non-polymer, 40.078 Da.
THYMIDINE-3',5'-DIPHOSPHATE, non-polymer, 402.188 Da.
Natural source: Common Name: S. aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
staphylococcal nuclease: ATSTKKLHKEPATLIKAIDG
DTVKLMYKGQPMTFRLLLVD
TPETKHPKKGVEKYGPEASA
FTKKMVENAKKIEVEFDKGQ
RTDKYGRGLAYIYADGKMVN
EALVRQGLAKVAYVYKPNNT
HEQLLRKSEAQAKKEKLNIW
SEDNADSGQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 541 |
| 15N chemical shifts | 137 |
| 1H chemical shifts | 990 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Staphylococcal nuclease H124L | 1 |
| 2 | thymidine-3',-5'-bisphosphate (pdTp) | 3 |
| 3 | Calcium ion | 2 |
Entities:
Entity 1, Staphylococcal nuclease H124L 149 residues - 16807 Da.
| 1 | ALA | THR | SER | THR | LYS | LYS | LEU | HIS | LYS | GLU | ||||
| 2 | PRO | ALA | THR | LEU | ILE | LYS | ALA | ILE | ASP | GLY | ||||
| 3 | ASP | THR | VAL | LYS | LEU | MET | TYR | LYS | GLY | GLN | ||||
| 4 | PRO | MET | THR | PHE | ARG | LEU | LEU | LEU | VAL | ASP | ||||
| 5 | THR | PRO | GLU | THR | LYS | HIS | PRO | LYS | LYS | GLY | ||||
| 6 | VAL | GLU | LYS | TYR | GLY | PRO | GLU | ALA | SER | ALA | ||||
| 7 | PHE | THR | LYS | LYS | MET | VAL | GLU | ASN | ALA | LYS | ||||
| 8 | LYS | ILE | GLU | VAL | GLU | PHE | ASP | LYS | GLY | GLN | ||||
| 9 | ARG | THR | ASP | LYS | TYR | GLY | ARG | GLY | LEU | ALA | ||||
| 10 | TYR | ILE | TYR | ALA | ASP | GLY | LYS | MET | VAL | ASN | ||||
| 11 | GLU | ALA | LEU | VAL | ARG | GLN | GLY | LEU | ALA | LYS | ||||
| 12 | VAL | ALA | TYR | VAL | TYR | LYS | PRO | ASN | ASN | THR | ||||
| 13 | HIS | GLU | GLN | LEU | LEU | ARG | LYS | SER | GLU | ALA | ||||
| 14 | GLN | ALA | LYS | LYS | GLU | LYS | LEU | ASN | ILE | TRP | ||||
| 15 | SER | GLU | ASP | ASN | ALA | ASP | SER | GLY | GLN |
Entity 3, thymidine-3',-5'-bisphosphate (pdTp) - C10 H16 N2 O11 P2 - 402.188 Da.
| 1 | THP |
Entity 2, Calcium ion - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_one: staphylococcal nuclease, [U-15N], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%
sample_two: staphylococcal nuclease, [U-13C; U-15N], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%
sample_three: staphylococcal nuclease, [U-50% 2H], 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%
sample_four: staphylococcal nuclease, [13CB; 13CG1]-Val, 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%
sample_five: staphylococcal nuclease, [13CG; 13CD1]-Leu, 3.5 – 5.0 mM; THYMIDINE-3',5'-DIPHOSPHATE3.5 – 5.0 mM; CALCIUM (II) ION3.5 – 5.0 mM; KCL 300 mM; D2O 10%; H2O 90%
condition_1: pH: 5.1; pH*: 5.5; temperature: 318 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| COSY | not available | not available | condition_1 |
Software:
No software information available
NMR spectrometers:
- Bruker AM 500 MHz
- Bruker AM 600 MHz
Download simulated HSQC data in one of the following formats:
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