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- PDB-4cxs: G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in c... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4cxs | ||||||||||||
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Title | G4 mutant of PAS, arylsulfatase from Pseudomonas aeruginosa, in complex with Phenylphosphonic acid | ||||||||||||
![]() | ARYLSULFATASE | ||||||||||||
![]() | HYDROLASE / CATALYTIC PROMISCUITY / DIRECTED EVOLUTION / NEUTRAL DRIFT / SULFATASE / SUPERFAMILY | ||||||||||||
Function / homology | ![]() arylsulfatase (type I) / arylsulfatase activity / phosphoric diester hydrolase activity / metal ion binding / cytoplasm Similarity search - Function | ||||||||||||
Biological species | ![]() ![]() | ||||||||||||
Method | ![]() ![]() ![]() | ||||||||||||
![]() | Miton, C.M. / Jonas, S. / Mohammed, M.F. / Fischer, G. / Loo, B.v. / Kintses, B. / Hyvonen, M. / Tokuriki, N. / Hollfelder, F. | ||||||||||||
![]() | ![]() Title: Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Authors: Miton, C.M. / Jonas, S. / Fischer, G. / Duarte, F. / Mohamed, M.F. / van Loo, B. / Kintses, B. / Kamerlin, S.C.L. / Tokuriki, N. / Hyvonen, M. / Hollfelder, F. | ||||||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 218 KB | Display | ![]() |
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PDB format | ![]() | 174.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 482.4 KB | Display | ![]() |
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Full document | ![]() | 497.1 KB | Display | |
Data in XML | ![]() | 40 KB | Display | |
Data in CIF | ![]() | 55.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4cxkC ![]() 4cxuC ![]() 4cyrC ![]() 4cysC ![]() 5aj9C ![]() 1hdhS 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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1 | ![]()
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2 | ![]()
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 59975.484 Da / Num. of mol.: 2 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() References: UniProt: U6AIT1, UniProt: P51691*PLUS, arylsulfatase (type I) #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-SV7 / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.38 Å3/Da / Density % sol: 48.3 % / Description: NONE |
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Crystal grow | pH: 6.3 Details: 0.1M MES PH=6.3, 32% W/V PEG5000 MME, 0.002 M (NH4)2SO4, 0.039 M PHENYLPHOSPHONIC ACID |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 18, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.8933 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→39.1 Å / Num. obs: 46978 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Biso Wilson estimate: 31 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 7.2 |
Reflection shell | Resolution: 2.3→2.31 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 1.7 / % possible all: 82.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1HDH Resolution: 2.3→91.57 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.891 / SU B: 8.249 / SU ML: 0.195 / Cross valid method: THROUGHOUT / ESU R: 0.427 / ESU R Free: 0.25 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY 2 RESIDUES FROM N--TERMINUS AND 9 RESIDUES AT C-TERMINUS DISORDERED LOOP 75-84 DISORDERED
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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: 23.813 Å2
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Refinement step | Cycle: LAST / Resolution: 2.3→91.57 Å
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Refine LS restraints |
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