BMRB Entry 18749
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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/BMR18749
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Title: Ligase 10C PubMed: 23222886
Deposition date: 2012-10-01 Original release date: 2012-11-02
Authors: Chao, Fa-An; Morelli, Aleardo; Haugner, John; Churchfield, Lewis; Hagmann, Leonardo; Shi, Lei; Masterson, Larry; Sarangi, Ritimukta; Veglia, Gianluigi; Seelig, Burckhard
Citation: Chao, Fa-An; Morelli, Aleardo; Iii, John C Haugner; Churchfield, Lewis; Hagmann, Leonardo; Shi, Lei; Masterson, Larry; Sarangi, Ritimukta; Veglia, Gianluigi; Seelig, Burckhard. "Structure and dynamics of a primordial catalytic fold generated by in vitro evolution." Nat. Chem. Biol. 9, 81-83 (2013).
Assembly members:
entity, polymer, 87 residues, 9795.925 Da.
ZINC ION, non-polymer, 65.409 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: MGAPVPYPDPLEPRGGKHIC
AICGNNAEDYKHTDMDLTYT
DRDYKNCESYHKCSDLCQYC
RYQKDLAIHHQHHHGGSMGM
SGSGTGY
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 227 |
| 15N chemical shifts | 61 |
| 1H chemical shifts | 320 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Ligase 10C | 1 |
| 2 | Zinc Ion | 2 |
Entities:
Entity 1, Ligase 10C 87 residues - 9795.925 Da.
| 1 | MET | GLY | ALA | PRO | VAL | PRO | TYR | PRO | ASP | PRO | ||||
| 2 | LEU | GLU | PRO | ARG | GLY | GLY | LYS | HIS | ILE | CYS | ||||
| 3 | ALA | ILE | CYS | GLY | ASN | ASN | ALA | GLU | ASP | TYR | ||||
| 4 | LYS | HIS | THR | ASP | MET | ASP | LEU | THR | TYR | THR | ||||
| 5 | ASP | ARG | ASP | TYR | LYS | ASN | CYS | GLU | SER | TYR | ||||
| 6 | HIS | LYS | CYS | SER | ASP | LEU | CYS | GLN | TYR | CYS | ||||
| 7 | ARG | TYR | GLN | LYS | ASP | LEU | ALA | ILE | HIS | HIS | ||||
| 8 | GLN | HIS | HIS | HIS | GLY | GLY | SER | MET | GLY | MET | ||||
| 9 | SER | GLY | SER | GLY | THR | GLY | TYR |
Entity 2, Zinc Ion - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: entity, [U-99% 15N], 1 mM; H2O 90%; D2O 10%; NaCl 150 mM; HEPES 20 mM; beta-mercaptoenthanol 10 mM
sample_2: entity, [U-99% 13C; U-99% 15N], 1 mM; H2O 90%; D2O 10%; NaCl 150 mM; HEPES 20 mM; beta-mercaptoenthanol 10 mM
sample_conditions_1: ionic strength: 0.16 M; pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N CPMG | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N T1 | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N T2 | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N ssNOE | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
PINE, Bahrami, Markley, Assadi, and Eghbalnia - chemical shift assignment
NMR spectrometers:
- Bruker Avance 700 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts