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- PDB-3a3h: CELLOTRIOSE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGAR... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3a3h | |||||||||
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Title | CELLOTRIOSE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHERANS AT 1.6 A RESOLUTION | |||||||||
![]() | ENDOGLUCANASE | |||||||||
![]() | HYDROLASE / CELLULOSE DEGRADATION / ENDOGLUCANASE / GLYCOSIDE HYDROLASE FAMILY 5 | |||||||||
Function / homology | ![]() cellulase / cellulase activity / cellulose catabolic process / carbohydrate binding / extracellular region Similarity search - Function | |||||||||
Biological species | ![]() | |||||||||
Method | ![]() | |||||||||
![]() | Davies, G.J. / Brzozowski, A.M. / Andersen, K. / Schulein, M. | |||||||||
![]() | ![]() Title: Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase. Authors: Davies, G.J. / Mackenzie, L. / Varrot, A. / Dauter, M. / Brzozowski, A.M. / Schulein, M. / Withers, S.G. #1: ![]() Title: Structure of the Bacillus Agaradherans Family 5 Endoglucanase at 1.6 A and its Cellobiose Complex at 2.0 A Resolution Authors: Davies, G.J. / Dauter, M. / Brzozowski, A.M. / Bjornvad, M.E. / Andersen, K.V. / Schulein, M. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 82.9 KB | Display | ![]() |
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PDB format | ![]() | 60.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 766.7 KB | Display | ![]() |
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Full document | ![]() | 769.1 KB | Display | |
Data in XML | ![]() | 17.5 KB | Display | |
Data in CIF | ![]() | 27.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related 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: 33653.746 Da / Num. of mol.: 1 / Fragment: CATALYTIC CORE Source method: isolated from a genetically manipulated source Details: THIS IS A COMPLEX WITH B-D-CELLOTRIOSE BOUND IN THE -1, -2 AND -3 SITES OF THE ENZYME Source: (gene. exp.) ![]() ![]() ![]() |
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#2: Polysaccharide | beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose / alpha-cellotriose |
#3: Water | ChemComp-HOH / |
Compound details | THE FIRST 3 RESIDUES ARE DISORDERED SO IT STARTS WITH RESIDUE SER 4. THIS THE NATURALLY OCCURRING ...THE FIRST 3 RESIDUES ARE DISORDERED |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.18 Å3/Da / Density % sol: 44 % | |||||||||||||||
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Crystal grow | pH: 4.5 / Details: pH 4.5 | |||||||||||||||
Crystal grow | *PLUS Method: vapor diffusion, hanging drop / Details: Davies, G.J., (1998) Biochemistry, 37, 1926. | |||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: May 1, 1997 / Details: LONG FOCUSSING MIRRORS (MSC) |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.64→20 Å / Num. obs: 19752 / % possible obs: 99.5 % / Redundancy: 3.2 % / Biso Wilson estimate: 13 Å2 / Rmerge(I) obs: 0.045 / Rsym value: 0.045 / Net I/σ(I): 19.1 |
Reflection shell | Resolution: 1.64→1.7 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.174 / Mean I/σ(I) obs: 7.6 / Rsym value: 0.174 / % possible all: 98.8 |
Reflection | *PLUS Lowest resolution: 15 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.046 |
Reflection shell | *PLUS % possible obs: 97.1 % / Redundancy: 4.2 % / Rmerge(I) obs: 0.184 |
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Processing
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Refinement | Method to determine structure: ISOMORPHOUS WITH NATIVE STRUCTURE Resolution: 1.64→15 Å / Cross valid method: THROUGHOUT / σ(F): 0 Details: ESTIMATED COORDINATE ERROR. ESD FROM SIGMAA (A) : 0.013 LOW RESOLUTION CUTOFF (A) : 15
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Displacement parameters | Biso mean: 12.6 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine analyze | Luzzati d res low obs: 15 Å / Luzzati sigma a obs: 0.01 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.64→15 Å
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Refine LS restraints |
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Software | *PLUS Name: REFMAC / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor obs: 0.148 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS |