+Open data
-Basic information
Entry | Database: PDB / ID: 5vsi | |||||||||
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Title | CH1/Ckappa Fab mutant 15.1 | |||||||||
Components |
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Keywords | IMMUNE SYSTEM / bispecific antibody / computational design / heavy chain/light chain interface / CH1/Ckappa interface | |||||||||
Function / homology | Function and homology information immunoglobulin complex, circulating / immunoglobulin receptor binding / complement activation, classical pathway / antigen binding / antibacterial humoral response / blood microparticle / immune response / extracellular space / extracellular exosome / plasma membrane Similarity search - Function | |||||||||
Biological species | Homo sapiens (human) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.51 Å | |||||||||
Authors | Hendle, J. | |||||||||
Citation | Journal: Protein Sci. / Year: 2017 Title: Computational design of a specific heavy chain/ kappa light chain interface for expressing fully IgG bispecific antibodies. Authors: Froning, K.J. / Leaver-Fay, A. / Wu, X. / Phan, S. / Gao, L. / Huang, F. / Pustilnik, A. / Bacica, M. / Houlihan, K. / Chai, Q. / Fitchett, J.R. / Hendle, J. / Kuhlman, B. / Demarest, S.J. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5vsi.cif.gz | 113 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5vsi.ent.gz | 84.6 KB | Display | PDB format |
PDBx/mmJSON format | 5vsi.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 5vsi_validation.pdf.gz | 461.3 KB | Display | wwPDB validaton report |
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Full document | 5vsi_full_validation.pdf.gz | 463.4 KB | Display | |
Data in XML | 5vsi_validation.xml.gz | 22.6 KB | Display | |
Data in CIF | 5vsi_validation.cif.gz | 33.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/vs/5vsi ftp://data.pdbj.org/pub/pdb/validation_reports/vs/5vsi | HTTPS FTP |
-Related structure data
Related structure data | 5vr9SC 5vshC S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Components on special symmetry positions |
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-Components
#1: Antibody | Mass: 23780.322 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: Q6GMX6 | ||||
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#2: Antibody | Mass: 23331.941 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: Q7Z3Y4 | ||||
#3: Chemical | ChemComp-SO4 / #4: Chemical | ChemComp-EDO / #5: 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: 2.57 Å3/Da / Density % sol: 52.15 % |
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Crystal grow | Temperature: 294 K / Method: vapor diffusion / Details: see publication |
-Data collection
Diffraction | Mean temperature: 77 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 31-ID / Wavelength: 0.97931 Å |
Detector | Type: RAYONIX MX225HE / Detector: CCD / Date: Dec 15, 2015 |
Radiation | Monochromator: Diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97931 Å / Relative weight: 1 |
Reflection | Resolution: 1.51→19.9 Å / Num. obs: 73293 / % possible obs: 97.7 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.095 / Net I/σ(I): 6.4 |
Reflection shell | Resolution: 1.51→1.59 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.669 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 10568 / % possible all: 96.9 |
-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5VR9 Resolution: 1.51→19.79 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.943 / SU B: 1.791 / SU ML: 0.064 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.08 / ESU R Free: 0.083 / Details: U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å | |||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 101.33 Å2 / Biso mean: 20.19 Å2 / Biso min: 4.36 Å2
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Refinement step | Cycle: final / Resolution: 1.51→19.79 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.51→1.549 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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