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- PDB-1oph: NON-COVALENT COMPLEX BETWEEN ALPHA-1-PI-PITTSBURGH AND S195A TRYPSIN -
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Open data
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Basic information
Entry | Database: PDB / ID: 1oph | ||||||
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Title | NON-COVALENT COMPLEX BETWEEN ALPHA-1-PI-PITTSBURGH AND S195A TRYPSIN | ||||||
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![]() | HYDROLASE/HYDROLASE INHIBITOR / ![]() ![]() ![]() ![]() | ||||||
Function / homology | ![]() Cargo concentration in the ER / COPII-mediated vesicle transport / COPII-coated ER to Golgi transport vesicle / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() ![]() ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Dementiev, A. / Simonovic, M. / Volz, K. / Gettins, P.G. | ||||||
![]() | ![]() Title: Canonical inhibitor-like interactions explain reactivity of alpha1-proteinase inhibitor Pittsburgh and antithrombin with proteinases Authors: Dementiev, A. / Simonovic, M. / Volz, K. / Gettins, P.G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 133.9 KB | Display | ![]() |
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PDB format | ![]() | 103.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 1oo8C ![]() 1ejmS ![]() 1qlpS 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
#1: Protein | Mass: 44276.258 Da / Num. of mol.: 1 / Fragment: alpha-1-antitrypsin (RESIDUES 26-418) Mutation: F51L, T59A, T68A, A70G, C232S, M358R, M274I, S381A, K387R Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() |
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#2: Protein | ![]() Mass: 25428.717 Da / Num. of mol.: 1 / Mutation: S195A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
#3: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.77 Å3/Da / Density % sol: 55.31 % | ||||||||||||||||||||||||
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8.3 Details: 0.2 M tri-K-citrate, 17.5% PEG 3350, 2% GLYCEROL, pH 8.30, VAPOR DIFFUSION, HANGING DROP, temperature 291K | ||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 18 ℃ / Method: vapor diffusion, hanging drop / PH range low: 8.5 / PH range high: 8.3 | ||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction |
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Diffraction source |
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Detector |
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Radiation |
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Radiation wavelength | Wavelength![]() | ||||||||||||||||||
Reflection | Resolution: 2.3→40 Å / Num. all: 32771 / Num. obs: 32771 / % possible obs: 97.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 19.2 % / Biso Wilson estimate: 27.4 Å2 / Rmerge(I) obs: 0.103 / Net I/σ(I): 20.6 | ||||||||||||||||||
Reflection shell | Resolution: 2.3→2.38 Å / Rmerge(I) obs: 0.289 / Mean I/σ(I) obs: 3.75 / Num. unique all: 3330 / % possible all: 97.3 | ||||||||||||||||||
Reflection | *PLUS Highest resolution: 2.3 Å / Lowest resolution: 100 Å / Num. obs: 33539 / % possible obs: 99.5 % / Num. measured all: 628540 / Rmerge(I) obs: 0.096 | ||||||||||||||||||
Reflection shell | *PLUS % possible obs: 99.7 % / Rmerge(I) obs: 0.245 / Mean I/σ(I) obs: 4.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 1QLP AND 1EJM Resolution: 2.3→22.51 Å / Rfactor Rfree error: 0.004 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 49.0933 Å2 / ksol: 0.356808 e/Å3 | ||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 42 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.3→22.51 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.3→2.41 Å / Rfactor Rfree error: 0.013 / Total num. of bins used: 6
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Xplor file |
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Refinement | *PLUS Lowest resolution: 40 Å / Rfactor Rfree![]() ![]() | ||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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