+Open data
-Basic information
Entry | Database: PDB / ID: 1jzj | ||||||
---|---|---|---|---|---|---|---|
Title | Pseudomonas aeruginosa Azurin Os(bpy)2(im)(His83) | ||||||
Components | azurin | ||||||
Keywords | ELECTRON TRANSPORT / Blue-copper / electron transfer / tunneling / osmium | ||||||
Function / homology | Function and homology information transition metal ion binding / periplasmic space / electron transfer activity / copper ion binding / zinc ion binding / identical protein binding Similarity search - Function | ||||||
Biological species | Pseudomonas aeruginosa (bacteria) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.8 Å | ||||||
Authors | Crane, B.R. / Di Bilio, A.J. / Winkler, J.R. / Gray, H.B. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2001 Title: Electron tunneling in single crystals of Pseudomonas aeruginosa azurins. Authors: Crane, B.R. / Di Bilio, A.J. / Winkler, J.R. / Gray, H.B. | ||||||
History |
| ||||||
Remark 600 | HETEROGEN The osmium complex is BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) and is present in two ...HETEROGEN The osmium complex is BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) and is present in two enantiomeric conformations: delta, DOS, alternate conformation A, and lambda, LOS, alternate conformation B. For chain A, the DOS is residue number 903, and LOS is residue number 904. For chain B, the DOS is residue number 905, and LOS is residue number 906. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 1jzj.cif.gz | 76.4 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb1jzj.ent.gz | 55 KB | Display | PDB format |
PDBx/mmJSON format | 1jzj.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/jz/1jzj ftp://data.pdbj.org/pub/pdb/validation_reports/jz/1jzj | HTTPS FTP |
---|
-Related structure data
Related structure data | 1jzeC 1jzfC 1jzgC 1jzhC 1jziSC C: citing same article (ref.) S: Starting model for refinement |
---|---|
Similar structure data |
-Links
-Assembly
Deposited unit |
| |||||||||
---|---|---|---|---|---|---|---|---|---|---|
1 |
| |||||||||
2 |
| |||||||||
3 |
| |||||||||
4 |
| |||||||||
5 |
| |||||||||
Unit cell |
| |||||||||
Components on special symmetry positions |
| |||||||||
Details | Biological Assembly is a monomer |
-Components
-Protein , 1 types, 2 molecules AB
#1: Protein | Mass: 13961.799 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P00282 |
---|
-Non-polymers , 5 types, 276 molecules
#2: Chemical | #3: Chemical | #4: Chemical | #5: Chemical | ChemComp-IME / | #6: Water | ChemComp-HOH / | |
---|
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.08 Å3/Da / Density % sol: 40.92 % | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6 Details: PEG, Imidazole, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Diffraction | Mean temperature: 100 K |
---|---|
Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418 Å |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 16, 2000 / Details: osmic mirrors |
Radiation | Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→25.4 Å / Num. all: 21988 / Num. obs: 21988 / % possible obs: 97.4 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 8.4 % / Biso Wilson estimate: 21.1 Å2 / Rsym value: 0.072 / Net I/σ(I): 36 |
Reflection shell | Resolution: 1.8→1.86 Å / Redundancy: 14.8 % / Num. unique all: 2065 / Rsym value: 0.169 / % possible all: 93.9 |
Reflection | *PLUS Lowest resolution: 30 Å / Rmerge(I) obs: 0.072 |
-Processing
Software |
| ||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1JZI Resolution: 1.8→25.39 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 572477.63 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / σ(F): 0 / Stereochemistry target values: Engh & Huber
| ||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | Solvent model: FLAT MODEL / Bsol: 24.0465 Å2 / ksol: 0.323076 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 21.7 Å2
| ||||||||||||||||||||||||||||||||||||||||||||
Refine analyze |
| ||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.8→25.39 Å
| ||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 1.8→1.86 Å / Rfactor Rfree error: 0.022 / Total num. of bins used: 10
| ||||||||||||||||||||||||||||||||||||||||||||
Xplor file |
| ||||||||||||||||||||||||||||||||||||||||||||
Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Lowest resolution: 30 Å / σ(F): 0 / % reflection Rfree: 7.9 % / Rfactor obs: 0.222 / Rfactor Rfree: 0.26 | ||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 21.7 Å2 | ||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
| ||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | *PLUS Rfactor Rfree: 0.287 / % reflection Rfree: 8 % / Rfactor Rwork: 0.259 |