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- PDB-3qu9: Crystal structure of pyrophosphatase from bacteroides thetaiotaom... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3qu9 | ||||||
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Title | Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with magnesium and tartrate | ||||||
![]() | INORGANIC PYROPHOSPHATASE![]() | ||||||
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Function / homology | ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Patskovsky, Y. / Huang, H. / Toro, R. / Gerlt, J.A. / Burley, S.K. / Dunaway-Mariano, D. / Almo, S.C. / New York SGX Research Center for Structural Genomics (NYSGXRC) / Enzyme Function Initiative (EFI) | ||||||
![]() | ![]() Title: Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase. Authors: Huang, H. / Patskovsky, Y. / Toro, R. / Farelli, J.D. / Pandya, C. / Almo, S.C. / Allen, K.N. / Dunaway-Mariano, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 64.2 KB | Display | ![]() |
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PDB format | ![]() | 45.3 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 3qu2SC ![]() 3qu4C ![]() 3qu5C ![]() 3qu7C ![]() 3qubC ![]() 3qucC ![]() 3quqC ![]() 3qutC ![]() 3qx7C ![]() 3qxgC ![]() 3qypC ![]() 3r9kC S: Starting model for refinement C: citing same article ( |
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Similar structure data | |
Other databases |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
-Protein , 1 types, 1 molecules A
#1: Protein | ![]() Mass: 27006.891 Da / Num. of mol.: 1 / Mutation: D13N Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() Gene: BT_2127 / References: UniProt: Q8A5V9, ![]() |
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-Non-polymers , 5 types, 114 molecules ![](data/chem/img/GOL.gif)
![](data/chem/img/TLA.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/TLA.gif)
![](data/chem/img/MG.gif)
![](data/chem/img/CL.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-GOL / ![]() |
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#3: Chemical | ChemComp-TLA / ![]() |
#4: Chemical | ChemComp-MG / |
#5: Chemical | ChemComp-CL / ![]() |
#6: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.04 Å3/Da / Density % sol: 59.6 % |
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Crystal grow![]() | Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 0.1M POTASSIUM SODIUM TARTRATE, PH 8.0, 100MM IMIDAZOLE, 200MM SODIUM CHLORIDE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
-Data collection
Diffraction | Mean temperature: 90 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 24, 2009 / Details: MIRRORS |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.87→40 Å / Num. obs: 27292 / % possible obs: 99.1 % / Observed criterion σ(I): -5 / Redundancy: 6.7 % / Biso Wilson estimate: 37.927 Å2 / Rsym value: 0.069 / Net I/σ(I): 8.1 |
Reflection shell | Resolution: 1.87→1.94 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.82 / Mean I/σ(I) obs: 1 / % possible all: 92.8 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 3QU2 Resolution: 1.9→20 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.948 / SU B: 4.899 / SU ML: 0.132 / Cross valid method: THROUGHOUT / ESU R Free: 0.136 / Stereochemistry target values: MAXIMUM LIKELIHOOD / 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: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 51.394 Å2
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Refinement step | Cycle: LAST / Resolution: 1.9→20 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.9→1.949 Å / Total num. of bins used: 20
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