BMRB Entry 25874
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25874
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Dantas, Joana; Simoes, Telma; Morgado, Leonor; Caciones, Clara; Fernandes, Ana; Silva, Marta; Bruix, Marta; Pokkuluri, P. Raj; Salgueiro, Carlos. "Unveil the Structural Basis that Regulates the Energy Transduction Properties within a Family of Triheme Cytochromes from Geobacter sulfurreducens" J. Phys. Chem. B 120, 10221-10233 (2016).
PubMed: 27603556
Assembly members:
entity_1, polymer, 71 residues, 7782.213 Da.
entity_HEM, non-polymer, 616.487 Da.
Natural source: Common Name: Geobacter sulfurreducens Taxonomy ID: 35554 Superkingdom: Bacteria Kingdom: not available Genus/species: Geobacter sulfurreducens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pCK32
Entity Sequences (FASTA):
entity_1: ADDIVFKAKNGDVKFPHKAH
QKAVPDCKKCHEKGPGKIEG
FGKEMAHGKGCKGCHEEMKK
GPTKCGECHKK
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 73 |
| 1H chemical shifts | 511 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | PROTOPORPHYRIN IX CONTAINING FE_1 | 2 |
| 3 | PROTOPORPHYRIN IX CONTAINING FE_2 | 2 |
| 4 | PROTOPORPHYRIN IX CONTAINING FE_3 | 2 |
Entities:
Entity 1, entity_1 71 residues - 7782.213 Da.
| 1 | ALA | ASP | ASP | ILE | VAL | PHE | LYS | ALA | LYS | ASN | ||||
| 2 | GLY | ASP | VAL | LYS | PHE | PRO | HIS | LYS | ALA | HIS | ||||
| 3 | GLN | LYS | ALA | VAL | PRO | ASP | CYS | LYS | LYS | CYS | ||||
| 4 | HIS | GLU | LYS | GLY | PRO | GLY | LYS | ILE | GLU | GLY | ||||
| 5 | PHE | GLY | LYS | GLU | MET | ALA | HIS | GLY | LYS | GLY | ||||
| 6 | CYS | LYS | GLY | CYS | HIS | GLU | GLU | MET | LYS | LYS | ||||
| 7 | GLY | PRO | THR | LYS | CYS | GLY | GLU | CYS | HIS | LYS | ||||
| 8 | LYS |
Entity 2, PROTOPORPHYRIN IX CONTAINING FE_1 - C34 H32 Fe N4 O4 - 616.487 Da.
| 1 | HEM |
Samples:
L6F_unlabelled: L6F polypeptide 1 mM; PROTOPORPHYRIN IX CONTAINING FE 3 mM; sodium phosphate 45 mM; sodium azide 0.04%
L6F_15Nlabelled: L6F polypeptide, [U-100% 15N], 0.4 mM; PROTOPORPHYRIN IX CONTAINING FE 3 mM; sodium phosphate 45 mM; sodium azide 0.04%
sample_conditions_L6F_unlabelled: ionic strength: 100 mM; pH: 7.1; pressure: 1 atm; temperature: 298 K
sample_conditions_L6F_15Nlabelled: ionic strength: 45 mM; pH: 7.1; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | L6F_15Nlabelled | isotropic | sample_conditions_L6F_15Nlabelled |
| 2D 1H-1H TOCSY | L6F_unlabelled | isotropic | sample_conditions_L6F_unlabelled |
| 2D 1H-1H COSY | L6F_unlabelled | isotropic | sample_conditions_L6F_unlabelled |
| 2D 1H-1H NOESY | L6F_unlabelled | isotropic | sample_conditions_L6F_unlabelled |
Software:
TOPSPIN, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment
PARADYANA, Turner, D. L. Brennan, L. Chamberlin, S. G. Louro, R. O. Xavier, A. V. - chemical shift calculation, refinement
Molmol, Koradi, Billeter and Wuthrich - superimposition, visual inspection
CING, Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister - validation
NMR spectrometers:
- Bruker Avance 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks