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- PDB-3auh: A simplified BPTI variant with poly Arg amino acid tag (C3R) at t... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3auh | ||||||
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Title | A simplified BPTI variant with poly Arg amino acid tag (C3R) at the C-terminus | ||||||
![]() | Bovine pancreatic trypsin inhibitor | ||||||
![]() | HYDROLASE INHIBITOR / Serine protease inhibitor / Inhibits serine protease / Trypsin | ||||||
Function / homology | Pancreatic trypsin inhibitor Kunitz domain / Factor Xa Inhibitor / Few Secondary Structures / Irregular![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Islam, M.M. / Kato, A. / Khan, M.M.A. / Noguchi, K. / Yohda, M. / Kidokoro, S.I. / Kuroda, Y. | ||||||
![]() | ![]() Title: Effect of amino acid mutations on protein's solubility, function and structure characterized using short poly amino acid peptide tags Authors: Islam, M.M. / Kato, A. / Khan, M.M.A. / Noguchi, K. / Yohda, M. / Kidokoro, S.I. / Kuroda, Y. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 111.7 KB | Display | ![]() |
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PDB format | ![]() | 86.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 465.3 KB | Display | ![]() |
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Full document | ![]() | 466.8 KB | Display | |
Data in XML | ![]() | 16.5 KB | Display | |
Data in CIF | ![]() | 24.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3aucC ![]() 3audC ![]() 3aueC ![]() 3auiC ![]() 4ptiS 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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2 | ![]()
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3 | ![]()
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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 6572.508 Da / Num. of mol.: 4 / Mutation: A1014G, A1038V Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-SO4 / #3: Water | ChemComp-HOH / | Sequence details | THIS SEQUENCE IS A SIMPLIFIED BPTI VARIANT WITH 21 ALANINES, AND IT HAS BEEN STABILIZED WITH THE ...THIS SEQUENCE IS A SIMPLIFIED | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.13 Å3/Da / Density % sol: 42.2 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 30% PEG4000, 0.2M Lithium sulfate, 0.1M Tris-HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 95 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Mar 7, 2010 |
Radiation | Monochromator: SILICON / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.2→38.866 Å / Num. all: 68687 / Num. obs: 68687 / % possible obs: 99.4 % / Observed criterion σ(F): 3 / Observed criterion σ(I): 3 / Redundancy: 3.6 % / Rmerge(I) obs: 0.282 |
Reflection shell | Resolution: 1.2→1.24 Å / % possible all: 99.4 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 4PTI Resolution: 1.2→38.866 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.957 / SU B: 1.137 / SU ML: 0.024 / Cross valid method: THROUGHOUT / σ(F): 3 / ESU R Free: 0.043 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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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: 12.728 Å2
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Refinement step | Cycle: LAST / Resolution: 1.2→38.866 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.2→1.24 Å / Num. reflection Rwork: 4817 / Total num. of bins used: 20 |