[English] 日本語
Yorodumi- PDB-7vlj: Crystal structure of Entamoeba histolytica serine protease inhibi... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7vlj | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Title | Crystal structure of Entamoeba histolytica serine protease inhibitor, Histopin, in the cleaved conformation | |||||||||
Components | (Serine protease inhibitor, ...) x 2 | |||||||||
Keywords | HYDROLASE / Serine protease inhibitor / Serine endopeptidases / Peptidase inhibitors / Serpin family I4 | |||||||||
Function / homology | Function and homology information negative regulation of endopeptidase activity / serine-type endopeptidase inhibitor activity / peptidase activity / extracellular space Similarity search - Function | |||||||||
Biological species | Entamoeba histolytica (eukaryote) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.83 Å | |||||||||
Authors | Ali, M.F. / Devi, S. / Gourinath, S. | |||||||||
Funding support | India, 1items
| |||||||||
Citation | Journal: To Be Published Title: Crystal structure of Entamoeba histolytica serine protease inhibitor, Histopin, in the cleaved conformation Authors: Ali, M.F. / Devi, S. / Gourinath, S. | |||||||||
History |
|
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
---|
-Downloads & links
-Download
PDBx/mmCIF format | 7vlj.cif.gz | 94.9 KB | Display | PDBx/mmCIF format |
---|---|---|---|---|
PDB format | pdb7vlj.ent.gz | 68.9 KB | Display | PDB format |
PDBx/mmJSON format | 7vlj.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7vlj_validation.pdf.gz | 459.8 KB | Display | wwPDB validaton report |
---|---|---|---|---|
Full document | 7vlj_full_validation.pdf.gz | 462.2 KB | Display | |
Data in XML | 7vlj_validation.xml.gz | 18 KB | Display | |
Data in CIF | 7vlj_validation.cif.gz | 25.2 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vl/7vlj ftp://data.pdbj.org/pub/pdb/validation_reports/vl/7vlj | HTTPS FTP |
-Related structure data
Related structure data | 3ndaS S: Starting model for refinement |
---|---|
Similar structure data |
-Links
-Assembly
Deposited unit |
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-Components
-Serine protease inhibitor, ... , 2 types, 2 molecules AB
#1: Protein | Mass: 37760.359 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Entamoeba histolytica (eukaryote) / Gene: EHI_119330 / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): CodonPlus / References: UniProt: C4M4Y1 |
---|---|
#2: Protein/peptide | Mass: 5972.965 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Entamoeba histolytica (eukaryote) / Gene: EHI_119330 / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): CodonPlus / References: UniProt: C4M4Y1 |
-Non-polymers , 5 types, 233 molecules
#3: Chemical | ChemComp-K / | ||||||
---|---|---|---|---|---|---|---|
#4: Chemical | ChemComp-GOL / #5: Chemical | #6: Chemical | ChemComp-SCN / #7: Water | ChemComp-HOH / | |
-Details
Has ligand of interest | N |
---|
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
---|
-Sample preparation
Crystal | Density Matthews: 1.96 Å3/Da / Density % sol: 37.37 % |
---|---|
Crystal grow | Temperature: 289 K / Method: vapor diffusion, hanging drop Details: 25% Polyethylene glycol monomethyl ether 2000, 0.2M Potassium thiocyanate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
---|---|
Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-3 / Wavelength: 0.9677 Å |
Detector | Type: DECTRIS EIGER X 4M / Detector: PIXEL / Date: Apr 7, 2018 |
Radiation | Monochromator: single Silicon (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9677 Å / Relative weight: 1 |
Reflection | Resolution: 1.83→45.64 Å / Num. obs: 29415 / % possible obs: 98.5 % / Redundancy: 7.3 % / CC1/2: 0.998 / Rmerge(I) obs: 0.066 / Net I/σ(I): 17.2 |
Reflection shell | Resolution: 1.83→1.87 Å / Redundancy: 7.1 % / Num. unique obs: 1673 / CC1/2: 0.977 / % possible all: 92 |
-Processing
Software |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3NDA Resolution: 1.83→45.64 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.943 / SU B: 2.411 / SU ML: 0.075 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.137 / ESU R Free: 0.129 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 max: 75.13 Å2 / Biso mean: 18.274 Å2 / Biso min: 7.89 Å2
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: final / Resolution: 1.83→45.64 Å
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LS refinement shell | Resolution: 1.83→1.878 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
|