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- PDB-5mdj: Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralst... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5mdj | ||||||||||||
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Title | Crystal structure of an O2-tolerant [NiFe]-hydrogenase from Ralstonia eutropha in a its as-isolated high-pressurized form | ||||||||||||
![]() | (Uptake hydrogenase ...) x 2 | ||||||||||||
![]() | OXIDOREDUCTASE / [NIFE] HYDROGENASE / KNALLGASBACTERIA / PROTEOBACTERIA / AEROBIC HYDROGEN BACTERIA / HIGH PRESSURE PUMPING / DEHYDROGENASE / HYDROGEN CATALYSIS / METALLOENZYME / DIHYDROGEN / BIMETALLIC / METALLOPROTEIN CATALYTIC CENTER / NI-FE ACTIVE SITE / T-CLUSTER / FE-S CLUSTER / [4Fe-3S] CLUSTER / [3Fe-4S] CLUSTER / [4Fe-4S] CLUSTER / AS-ISOLATED STATE / OXIDIZED STATE / OXYGEN TOLERANT HYDROGENASE / MEMBRANE BOUND / MEMBRANE / HYDROPHOBIC TUNNEL / HIGH PRESSURE CRYO COOLING / GAS TRANSPORT | ||||||||||||
Function / homology | ![]() hydrogenase (acceptor) / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase complex / hydrogenase (acceptor) activity / ferredoxin hydrogenase activity / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / electron transfer activity ...hydrogenase (acceptor) / [Ni-Fe] hydrogenase complex / ferredoxin hydrogenase complex / hydrogenase (acceptor) activity / ferredoxin hydrogenase activity / anaerobic respiration / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / electron transfer activity / metal ion binding / plasma membrane Similarity search - Function | ||||||||||||
Biological species | ![]() | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Schmidt, A. / Kalms, J. / Scheerer, P. | ||||||||||||
Funding support | ![]()
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![]() | ![]() Title: Tracking the route of molecular oxygen in O2-tolerant membrane-bound [NiFe] hydrogenase. Authors: Kalms, J. / Schmidt, A. / Frielingsdorf, S. / Utesch, T. / Gotthard, G. / von Stetten, D. / van der Linden, P. / Royant, A. / Mroginski, M.A. / Carpentier, P. / Lenz, O. / Scheerer, P. | ||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 372.5 KB | Display | ![]() |
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PDB format | ![]() | 298.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 485.9 KB | Display | ![]() |
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Full document | ![]() | 491.6 KB | Display | |
Data in XML | ![]() | 34.7 KB | Display | |
Data in CIF | ![]() | 51.1 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5mdkC ![]() 5mdlC ![]() 4iubS ![]() 4tttS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Uptake hydrogenase ... , 2 types, 2 molecules LS
#1: Protein | Mass: 67247.195 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() |
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#2: Protein | Mass: 36027.023 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() |
-Non-polymers , 7 types, 472 molecules ![](data/chem/img/NFV.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/SF4.gif)
![](data/chem/img/F3S.gif)
![](data/chem/img/F4S.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/SF4.gif)
![](data/chem/img/F3S.gif)
![](data/chem/img/F4S.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | ChemComp-NFV / |
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#4: Chemical | ChemComp-MG / |
#5: Chemical | ChemComp-SF4 / |
#6: Chemical | ChemComp-F3S / |
#7: Chemical | ChemComp-F4S / |
#8: Chemical | ChemComp-CL / |
#9: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.07 Å3/Da / Density % sol: 40.49 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion / Details: 20-30%PEG3350, 0.1M BIS-TRIS ph 5.5-6.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 13, 2016 / Details: Mirrors |
Radiation | Monochromator: Si(311) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97625 Å / Relative weight: 1 |
Reflection | Resolution: 1.48→47.85 Å / Num. obs: 142561 / % possible obs: 99.8 % / Redundancy: 5.6 % / Rmerge(I) obs: 0.064 / Net I/σ(I): 12.5 |
Reflection shell | Resolution: 1.48→1.56 Å / Redundancy: 5.2 % / Rmerge(I) obs: 0.839 / Mean I/σ(I) obs: 2 / % possible all: 99.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4IUB/4TTT Resolution: 1.48→47.85 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.971 / SU B: 2.849 / SU ML: 0.046 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.06 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 27.523 Å2
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Refinement step | Cycle: 1 / Resolution: 1.48→47.85 Å
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Refine LS restraints |
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