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Open data
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Basic information
Entry | Database: PDB / ID: 2wkw | ||||||
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Title | Alcaligenes esterase complexed with product analogue | ||||||
![]() | CARBOXYLESTERASE | ||||||
![]() | HYDROLASE / HYDROLASE(CARBOXYLIC ESTERASE) / ESTERASE / ATOMIC RESOLUTION / ALPHA/BETA HYDROLASE | ||||||
Function / homology | Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / Chem-W22 / Carboxylesterase![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Bourne, P.C. / Isupov, M.N. / Littlechild, J.A. | ||||||
![]() | ![]() Title: The Atomic-Resolution Structure of a Novel Bacterial Esterase. Authors: Bourne, P.C. / Isupov, M.N. / Littlechild, J.A. #1: Journal: Acta Crystallogr.,Sect.D / Year: 1999 Title: Crystallization and Preliminary X-Ray Diffraction Studies of a Novel Bacterial Esterase Authors: Bourne, P.C. / Isupov, M.N. / Littlechild, J.A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 153 KB | Display | ![]() |
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PDB format | ![]() | 120.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 477.6 KB | Display | ![]() |
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Full document | ![]() | 481.9 KB | Display | |
Data in XML | ![]() | 32.8 KB | Display | |
Data in CIF | ![]() | 49.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1qlwSC 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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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-0.97218, -0.01039, -0.234), Vector: |
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Components
#1: Protein | Mass: 35686.770 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() #2: Chemical | #3: Chemical | ChemComp-SO4 / #4: Chemical | ChemComp-GOL / #5: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.02 Å3/Da / Density % sol: 54.42 % / Description: NONE |
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Crystal grow | pH: 7 / Details: 30% (NH4)2SO4, 10 MM TRIS HCL, PH 7.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Jul 4, 1998 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9076 Å / Relative weight: 1 |
Reflection | Resolution: 2.03→20 Å / Num. obs: 57445 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 4.3 % / Biso Wilson estimate: 30 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 14.8 |
Reflection shell | Resolution: 2.03→2.06 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.25 / Mean I/σ(I) obs: 5.8 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1QLW Resolution: 2.03→19.5 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.949 / SU B: 3.06 / SU ML: 0.085 / Cross valid method: THROUGHOUT / ESU R: 0.137 / ESU R Free: 0.13 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE CRYSTALS WERE SOAKED WITH THE PRODUCT ANALOGUE IODINATED AT THE PHENOL RING. HOWEVER NO TRACE OF IODINATION WAS OBSERVED IN THE STRUCTURE
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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: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 27.412 Å2
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Refinement step | Cycle: LAST / Resolution: 2.03→19.5 Å
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Refine LS restraints |
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