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Open data
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Basic information
Entry | Database: PDB / ID: 4h6b | ||||||
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Title | Structural basis for allene oxide cyclization in moss | ||||||
![]() | Allene oxide cyclase | ||||||
![]() | ISOMERASE / B-barrel / Oxylipins / fatty acid / metabolites / allene-oxide cyclase activity | ||||||
Function / homology | ![]() allene-oxide cyclase / allene-oxide cyclase activity / jasmonic acid biosynthetic process / chloroplast Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Neumann, P. / Ficner, R. | ||||||
![]() | ![]() Title: Crystal Structures of Physcomitrella patens AOC1 and AOC2: Insights into the Enzyme Mechanism and Differences in Substrate Specificity. Authors: Neumann, P. / Brodhun, F. / Sauer, K. / Herrfurth, C. / Hamberg, M. / Brinkmann, J. / Scholz, J. / Dickmanns, A. / Feussner, I. / Ficner, R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 969.2 KB | Display | ![]() |
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PDB format | ![]() | 810.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.6 MB | Display | ![]() |
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Full document | ![]() | 1.7 MB | Display | |
Data in XML | ![]() | 108.8 KB | Display | |
Data in CIF | ![]() | 155.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4h69C ![]() 4h6aC ![]() 4h6cC ![]() 2dioS C: citing same article ( 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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3 | ![]()
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4 | ![]()
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Unit cell |
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Components
-Protein , 1 types, 12 molecules ADCBEFGHIJKL
#1: Protein | Mass: 21094.898 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Details: GST N-terminal fusion / Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 5 types, 2609 molecules ![](data/chem/img/10X.gif)
![](data/chem/img/10Y.gif)
![](data/chem/img/PO4.gif)
![](data/chem/img/HEZ.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/10Y.gif)
![](data/chem/img/PO4.gif)
![](data/chem/img/HEZ.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | #3: Chemical | #4: Chemical | ChemComp-PO4 / #5: Chemical | ChemComp-HEZ / #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.53 Å3/Da / Density % sol: 51.32 % |
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Crystal grow | Temperature: 292 K / pH: 4.2 Details: Hampton Magic Screen condition no. 49 containing 20 % (w/v) PEG 8000, 0.1 M Na3PO4, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 292K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 22, 2008 / Details: MIRRORS |
Radiation | Monochromator: GRAPHITE, / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9184 Å / Relative weight: 1 |
Reflection | Resolution: 1.35→19.85 Å / Num. obs: 505495 / % possible obs: 92.8 % / Observed criterion σ(I): -3 / Redundancy: 2.2 % / Biso Wilson estimate: 23.15 Å2 / Rmerge(I) obs: 0.031 / Net I/σ(I): 15.1 |
Reflection shell | Resolution: 1.35→1.45 Å / Rmerge(I) obs: 0.478 / Mean I/σ(I) obs: 2.1 / % possible all: 84.2 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 2DIO Resolution: 1.35→19.85 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.973 / Occupancy max: 1 / Occupancy min: 0.09 / SU R Cruickshank DPI: 0.0513 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.051 / ESU R Free: 0.049 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: MEDIUM NCS RESTRAINS HAVE BEEN USED AT THE EARLY STAGES OF REFINEMENT AND HAVE BEEN RELEASED FOR VARIABLE PARTS OF THE AOCS MONOMERS WHERE APPROPRIATE. THE FINAL REFINEMENT STEPS HAVE BEEN ...Details: MEDIUM NCS RESTRAINS HAVE BEEN USED AT THE EARLY STAGES OF REFINEMENT AND HAVE BEEN RELEASED FOR VARIABLE PARTS OF THE AOCS MONOMERS WHERE APPROPRIATE. THE FINAL REFINEMENT STEPS HAVE BEEN APPLIED WITHOUT ANY NCS RESTRAINTS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 29.47 Å2
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Refinement step | Cycle: LAST / Resolution: 1.35→19.85 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.35→1.39 Å / Total num. of bins used: 20
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