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- PDB-1y48: Crystal structure of the complex of subtilisin BPN' with chymotry... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1y48 | ||||||
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Title | Crystal structure of the complex of subtilisin BPN' with chymotrypsin inhibitor 2 R65A mutant | ||||||
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![]() | HYDROLASE/HYDROLASE INHIBITOR / ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Radisky, E.S. / Lu, C.J. / Kwan, G. / Koshland Jr., D.E. | ||||||
![]() | ![]() Title: Role of the intramolecular hydrogen bond network in the inhibitory power of chymotrypsin inhibitor 2 Authors: Radisky, E.S. / Lu, C.J. / Kwan, G. / Koshland Jr., D.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 97.5 KB | Display | ![]() |
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PDB format | ![]() | 69.4 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1y1kC ![]() 1y33C ![]() 1y34C ![]() 1y3bC ![]() 1y3cC ![]() 1y3dC ![]() 1y3fC ![]() 1y4aC ![]() 1y4dC ![]() 1tm3S 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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Unit cell |
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Components
-Protein , 2 types, 2 molecules EI
#1: Protein | Mass: 28381.396 Da / Num. of mol.: 1 / Mutation: C-terminal 6-His tag Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
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#2: Protein | Mass: 7197.484 Da / Num. of mol.: 1 / Mutation: initiating Met, R65A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
-Non-polymers , 5 types, 477 molecules ![](data/chem/img/CA.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/CIT.gif)
![](data/chem/img/15P.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/NA.gif)
![](data/chem/img/CIT.gif)
![](data/chem/img/15P.gif)
![](data/chem/img/HOH.gif)
#3: Chemical | ChemComp-CA / | ||||
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#4: Chemical | ChemComp-NA / | ||||
#5: Chemical | ![]() #6: Chemical | ![]() #7: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.7 Å3/Da / Density % sol: 54.2 % |
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Crystal grow![]() | Temperature: 277 K / Method: vapor diffusion, hanging drop, macroseeded / pH: 4.6 Details: sodium citrate, isopropanol, PEG 2000, pH 4.6, vapor diffusion, hanging drop, macroseeded, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Jan 24, 2004 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.84→81.65 Å / Num. all: 42418 / Num. obs: 40315 / % possible obs: 99.8 % / Observed criterion σ(I): -3 / Redundancy: 4.4 % / Rsym value: 0.094 / Net I/σ(I): 10.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 1TM3 Resolution: 1.84→81.65 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.944 / SU B: 2.27 / SU ML: 0.067 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.097 / ESU R Free: 0.102 / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 18.664 Å2
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Refinement step | Cycle: LAST / Resolution: 1.84→81.65 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.84→1.888 Å / Total num. of bins used: 20 /
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