+Open data
-Basic information
Entry | Database: PDB / ID: 1k6u | ||||||
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Title | Crystal Structure of Cyclic Bovine Pancreatic Trypsin Inhibitor | ||||||
Components | PANCREATIC TRYPSIN INHIBITOR | ||||||
Keywords | hydrolase inhibitor / BPTI / cyclic protein / atomic resolution | ||||||
Function / homology | Function and homology information trypsinogen activation / negative regulation of serine-type endopeptidase activity / sulfate binding / potassium channel inhibitor activity / negative regulation of platelet aggregation / zymogen binding / serine protease inhibitor complex / molecular function inhibitor activity / negative regulation of thrombin-activated receptor signaling pathway / serine-type endopeptidase inhibitor activity ...trypsinogen activation / negative regulation of serine-type endopeptidase activity / sulfate binding / potassium channel inhibitor activity / negative regulation of platelet aggregation / zymogen binding / serine protease inhibitor complex / molecular function inhibitor activity / negative regulation of thrombin-activated receptor signaling pathway / serine-type endopeptidase inhibitor activity / protease binding / calcium ion binding / extracellular space Similarity search - Function | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1 Å | ||||||
Authors | Botos, I. / Wu, Z. / Lu, W. / Wlodawer, A. | ||||||
Citation | Journal: FEBS Lett. / Year: 2001 Title: Crystal structure of a cyclic form of bovine pancreatic trypsin inhibitor. Authors: Botos, I. / Wu, Z. / Lu, W. / Wlodawer, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1k6u.cif.gz | 46.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1k6u.ent.gz | 32.8 KB | Display | PDB format |
PDBx/mmJSON format | 1k6u.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1k6u_validation.pdf.gz | 447 KB | Display | wwPDB validaton report |
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Full document | 1k6u_full_validation.pdf.gz | 448.6 KB | Display | |
Data in XML | 1k6u_validation.xml.gz | 7.7 KB | Display | |
Data in CIF | 1k6u_validation.cif.gz | 10.1 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/k6/1k6u ftp://data.pdbj.org/pub/pdb/validation_reports/k6/1k6u | HTTPS FTP |
-Related structure data
Related structure data | 1g6xS S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Protein | Mass: 6481.481 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: This sequence was chemically synthesized. It is a 4-point mutant of the naturally occuring BPTI from Bos Taurus. References: UniProt: P00974 | ||||
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#2: Chemical | ChemComp-SO4 / #3: Chemical | #4: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 1.75 Å3/Da / Density % sol: 29.8 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 2M Ammonium sulfate, 2% PEG 400, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X9B / Wavelength: 0.92 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Jul 14, 2001 |
Radiation | Monochromator: sagitally focused si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.92 Å / Relative weight: 1 |
Reflection | Resolution: 1→30 Å / Num. all: 728960 / Num. obs: 728960 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Rsym value: 0.07 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 1→1.04 Å / % possible all: 100 |
Reflection | *PLUS Num. obs: 32347 / Num. measured all: 728960 / Rmerge(I) obs: 0.07 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: pdb entry 1g6x Resolution: 1→10 Å / Num. parameters: 6174 / Num. restraintsaints: 7248 / Cross valid method: FREE R / σ(F): 4 / Stereochemistry target values: ENGH AND HUBER
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Solvent computation | Solvent model: MOEWS & KRETSINGER, J.MOL.BIOL.91(1973)201-22 | |||||||||||||||||||||||||||||||||
Refine analyze | Num. disordered residues: 8 / Occupancy sum hydrogen: 407.37 / Occupancy sum non hydrogen: 604.03 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1→10 Å
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Refine LS restraints |
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Software | *PLUS Name: SHELXL-97 / Classification: refinement | |||||||||||||||||||||||||||||||||
Refinement | *PLUS σ(F): 4 / % reflection Rfree: 10 % / Rfactor obs: 0.112 / Rfactor Rfree: 0.163 / Rfactor Rwork: 0.128 | |||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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