+Open data
-Basic information
Entry | Database: PDB / ID: 1i55 | |||||||||
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Title | CYTOCHROME C (TUNA) WITH 2ZN:1FE MIXED-METAL PORPHYRINS | |||||||||
Components | CYTOCHROME C | |||||||||
Keywords | ELECTRON TRANSPORT / cytochrome c / electron transfer / zinc-porphyrin | |||||||||
Function / homology | Function and homology information respirasome / mitochondrial intermembrane space / electron transfer activity / heme binding / metal ion binding Similarity search - Function | |||||||||
Biological species | Thunnus thynnus (Atlantic bluefin tuna) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | |||||||||
Authors | Crane, B.R. / Tezcan, F.A. / Winkler, J.R. / Gray, H.B. | |||||||||
Citation | Journal: Proc.Natl.Acad.Sci.USA / Year: 2001 Title: Electron tunneling in protein crystals. Authors: Tezcan, F.A. / Crane, B.R. / Winkler, J.R. / Gray, H.B. | |||||||||
History |
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Remark 600 | HETEROGEN The residue 1104 of HEM and residue 1105 of ZNH are alternate conformers with occupancy ...HETEROGEN The residue 1104 of HEM and residue 1105 of ZNH are alternate conformers with occupancy of 0.39 and 0.61, respectively. In similar residue 1106 of HEM and residue 1107 of ZNH are alternate conformers with occupancy 0.39 and 0.61, respectively. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1i55.cif.gz | 67.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1i55.ent.gz | 48.1 KB | Display | PDB format |
PDBx/mmJSON format | 1i55.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/i5/1i55 ftp://data.pdbj.org/pub/pdb/validation_reports/i5/1i55 | HTTPS FTP |
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-Related structure data
Related structure data | 1i54C 3cytS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 11390.076 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Thunnus thynnus (Atlantic bluefin tuna) / References: UniProt: P81459 #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.17 Å3/Da / Density % sol: 43.21 % | |||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6 Details: (NH4)2SO4 NACL NaPi, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K | |||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop | |||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1.282 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Jul 22, 2000 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.282 Å / Relative weight: 1 |
Reflection | Resolution: 2→3 Å / Num. all: 11058 / Num. obs: 19049 / % possible obs: 81.7 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 1.7 % / Biso Wilson estimate: 17.2 Å2 / Rmerge(I) obs: 0.062 / Net I/σ(I): 17.1 |
Reflection shell | Resolution: 2→2.07 Å / Redundancy: 1.5 % / Rmerge(I) obs: 0.13 / % possible all: 78.2 |
Reflection | *PLUS Lowest resolution: 30 Å |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 3CYT Resolution: 2→19.64 Å / Rfactor Rfree error: 0.008 / Data cutoff high absF: 381490.79 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: Crystals contained a mixture of Zn- and Fe- porphyrins with occupancies determined from anomalous scattering measurements. Residues 1104 and 1105 and residues 1105 and 1106 were refined as ...Details: Crystals contained a mixture of Zn- and Fe- porphyrins with occupancies determined from anomalous scattering measurements. Residues 1104 and 1105 and residues 1105 and 1106 were refined as non-interacting porphyrins, reflecting the mixture of Zn and Fe cytc in the crystal lattice. No stereochemical restraints were placed on ZN or Fe interactions.
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 27.98 Å2 / ksol: 0.398 e/Å3 | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 17.7 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2→19.64 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.07 Å / Rfactor Rfree error: 0.027 / Total num. of bins used: 10
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Xplor file |
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 0 / % reflection Rfree: 6.3 % | ||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 17.7 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.278 / % reflection Rfree: 7.4 % / Rfactor Rwork: 0.26 |