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Open data
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Basic information
Entry | Database: PDB / ID: 1i53 | ||||||
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Title | RE(I)-TRICARBONYL DIIMINE (Q107H)) AZURIN | ||||||
![]() | AZURIN![]() | ||||||
![]() | ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() transition metal ion binding / ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Di Bilio, A.J. / Crane, B.R. / Wehbi, W.A. / Kiser, C.N. / Abu-Omar, M.M. / Carlos, R.M. / Richards, J.H. / Winkler, J.R. / Gray, H.B. | ||||||
![]() | ![]() Title: Properties of photogenerated tryptophan and tyrosyl radicals in structurally characterized proteins containing rhenium(I) tricarbonyl diimines. Authors: Di Bilio, A.J. / Crane, B.R. / Wehbi, W.A. / Kiser, C.N. / Abu-Omar, M.M. / Carlos, R.M. / Richards, J.H. / Winkler, J.R. / Gray, H.B. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 68.5 KB | Display | ![]() |
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PDB format | ![]() | 49.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1bexS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | ![]() Mass: 13960.814 Da / Num. of mol.: 2 / Mutation: Q107H Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() #2: Chemical | ![]() #3: Chemical | #4: Chemical | #5: Water | ChemComp-HOH / | ![]() |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.33 Å3/Da / Density % sol: 47.29 % | |||||||||||||||||||||||||
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Crystal grow![]() | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 8 Details: CuCl2, Imidazole, LiNo3, PEG 8K, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K | |||||||||||||||||||||||||
Crystal grow | *PLUS pH: 7.5 / Method: vapor diffusion | |||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 29, 2000 / Details: mirrors |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.8→30 Å / Num. all: 20201 / Num. obs: 45216 / % possible obs: 86 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 2.2 % / Biso Wilson estimate: 19.9 Å2 / Rmerge(I) obs: 0.061 / Net I/σ(I): 20.4 |
Reflection shell | Resolution: 1.8→1.89 Å / Redundancy: 2.2 % / Rmerge(I) obs: 0.112 / % possible all: 83 |
Reflection | *PLUS Num. all: 45216 / Num. obs: 20201 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1BEX Resolution: 1.8→24.56 Å / Rfactor Rfree error: 0.006 / Data cutoff high absF: 1144283.98 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / σ(F): 0 / σ(I): 0 Stereochemistry target values: Engh and Huber + CSB model complex values for Re label
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 42.77 Å2 / ksol: 0.362 e/Å3 | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 20.9 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.8→24.56 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.8→1.86 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: 8 % | ||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS Biso mean: 20.9 Å2 | ||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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LS refinement shell | *PLUS Rfactor Rfree: 0.319 / % reflection Rfree: 7.4 % / Rfactor Rwork: 0.311 |