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- PDB-5hj1: Crystal structure of PDZ domain of pullulanase C protein of type ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5hj1 | ||||||
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Title | Crystal structure of PDZ domain of pullulanase C protein of type II secretion system from Klebsiella pneumoniae in complex with fatty acid | ||||||
![]() | Pullulanase C protein | ||||||
![]() | HYDROLASE / GspC protein / Structural Genomics / CSGID / Center for Structural Genomics of Infectious Diseases | ||||||
Function / homology | PDZ domain / Pdz3 Domain / Roll / Mainly Beta / VACCENIC ACID / : ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Filippova, E.V. / Minasov, G. / Shuvalova, L. / Kiryukhina, O. / Dubrovska, I. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID) | ||||||
![]() | ![]() Title: Crystal structure of PDZ domain of pullulanase C protein of type II secretion system from Klebsiella pneumoniae in complex with fatty acid Authors: Filippova, E.V. / Minasov, G. / Shuvalova, L. / Kiryukhina, O. / Dubrovska, I. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID) | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 58.1 KB | Display | ![]() |
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PDB format | ![]() | 41.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 693.8 KB | Display | ![]() |
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Full document | ![]() | 688.5 KB | Display | |
Data in XML | ![]() | 7.6 KB | Display | |
Data in CIF | ![]() | 9.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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
#1: Protein | Mass: 11429.631 Da / Num. of mol.: 1 / Fragment: PDZ domain (UNP residues 181-280) Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: YP_002917874 / Plasmid: pMCSG53 / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-VCA / |
#3: Water | ChemComp-HOH / |
Has protein modification | Y |
Nonpolymer details | The ligand was identified based on the electron density maps and was not originally present in ...The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization conditions. Based on the results described by R. Mejia, et al., 1999 authors concluded that vaccenic acid is likely to bind to a protein. |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.32 Å3/Da / Density % sol: 47.04 % |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, sitting drop / Details: 4 M Formate |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 14, 2015 |
Radiation | Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97872 Å / Relative weight: 1 |
Reflection | Resolution: 1.5→50 Å / Num. obs: 17852 / % possible obs: 99.6 % / Redundancy: 27.7 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 87.8 |
Reflection shell | Resolution: 1.5→1.53 Å / Redundancy: 28.3 % / Rmerge(I) obs: 0.57 / Mean I/σ(I) obs: 6.9 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. The ligand was identified based on the electron density maps and was not originally present in protein solution or crystallization conditions. Based on the results described by R. Mejia, et al., 1999 authors concluded that vaccenic acid is likely to bind to a protein.
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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: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 32.17 Å2
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Refinement step | Cycle: LAST / Resolution: 1.5→42.42 Å
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Refine LS restraints |
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