+Open data
-Basic information
Entry | Database: PDB / ID: 1aq7 | ||||||
---|---|---|---|---|---|---|---|
Title | TRYPSIN WITH INHIBITOR AERUGINOSIN 98-B | ||||||
Components |
| ||||||
Keywords | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE / SERINE PROTEASE / INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information trypsin / serpin family protein binding / serine protease inhibitor complex / digestion / endopeptidase activity / serine-type endopeptidase activity / proteolysis / extracellular space / metal ion binding Similarity search - Function | ||||||
Biological species | Bos taurus (cattle) Microcystis aeruginosa (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å | ||||||
Authors | Sandler, B. / Murakami, M. / Clardy, J. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 1998 Title: Atomic Structure of the Trypsin-Aeruginosin 98-B Complex Authors: Sandler, B. / Murakami, M. / Clardy, J. #1: Journal: Tetrahedron Lett. / Year: 1995 Title: Aeruginosins 98-A and B, Trypsin Inhibitors from the Blue-Green Alga Microcystis Aeruginosa (Nies-98) Authors: Murakami, M. / Ishida, K. / Okino, T. / Okita, Y. / Matsuda, H. / Yamaguchi, K. | ||||||
History |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 1aq7.cif.gz | 56.1 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb1aq7.ent.gz | 42.9 KB | Display | PDB format |
PDBx/mmJSON format | 1aq7.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/aq/1aq7 ftp://data.pdbj.org/pub/pdb/validation_reports/aq/1aq7 | HTTPS FTP |
---|
-Related structure data
Related structure data | 1tpsS S: Starting model for refinement |
---|---|
Similar structure data |
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-Components
#1: Protein | Mass: 23324.287 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / Organ: PANCREAS / References: UniProt: P00760, trypsin |
---|---|
#2: Protein/peptide | |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 2.1 Å3/Da / Density % sol: 41.3 % | ||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | pH: 8.5 Details: PROTEIN WAS CRYSTALLIZED FROM 10MG/ML TRYPSIN-LIGAND AGAINST 20% PEG-4000 AND 10% ISOPROPANOL IN 100MM PH 8.5 HEPES | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 6.1 / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
|
-Data collection
Diffraction | Mean temperature: 93 K |
---|---|
Diffraction source | Source: SYNCHROTRON / Site: CHESS / Beamline: F1 / Wavelength: 0.98 |
Detector | Type: PRINCETON 2K / Detector: CCD / Date: May 1, 1996 |
Radiation | Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.98 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→99 Å / Num. obs: 8944 / % possible obs: 92 % / Redundancy: 1.8 % / Rsym value: 0.063 / Net I/σ(I): 17.7 |
Reflection shell | Resolution: 2.2→2.28 Å / Mean I/σ(I) obs: 12.1 / Rsym value: 0.073 / % possible all: 85.5 |
Reflection | *PLUS Rmerge(I) obs: 0.063 |
-Processing
Software |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1TPS Resolution: 2.2→8 Å / Rfactor Rfree error: 0.0078 / Data cutoff low absF: 0 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 9.3 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.2→8 Å
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 2.2→2.3 Å / Rfactor Rfree error: 0.024 / Total num. of bins used: 8
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Xplor file |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Software | *PLUS Name: X-PLOR / Version: 3.1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
|