+Open data
-Basic information
Entry | Database: PDB / ID: 1riu | ||||||
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Title | Anti-Cocaine Antibody M82G2 Complexed With Norbenzoylecgonine | ||||||
Components |
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Keywords | IMMUNE SYSTEM / ANTI-COCAINE ANTIBODY / FAB | ||||||
Function / homology | Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / Chem-RBE Function and homology information | ||||||
Biological species | Mus musculus (house mouse) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Pozharski, E. / Hewagama, A. / Shanafelt, A. / Petsko, G. / Ringe, D. | ||||||
Citation | Journal: To be Published Title: Carving a Binding Site: Structural Study of an Anti-Cocaine Antibody in Complex with Three Cocaine Analogs Authors: Pozharski, E. / Hewagama, A. / Shanafelt, A. / Petsko, G. / Ringe, D. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1riu.cif.gz | 100.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1riu.ent.gz | 75.8 KB | Display | PDB format |
PDBx/mmJSON format | 1riu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 1riu_validation.pdf.gz | 768.8 KB | Display | wwPDB validaton report |
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Full document | 1riu_full_validation.pdf.gz | 773.2 KB | Display | |
Data in XML | 1riu_validation.xml.gz | 19.7 KB | Display | |
Data in CIF | 1riu_validation.cif.gz | 28.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ri/1riu ftp://data.pdbj.org/pub/pdb/validation_reports/ri/1riu | HTTPS FTP |
-Related structure data
Related structure data | 1rivC 1ar3 1axtS C: citing same article (ref.) S: Starting model for refinement |
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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: 23884.365 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse) |
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#2: Antibody | Mass: 23519.264 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse) |
#3: Chemical | ChemComp-RBE / |
#4: Water | ChemComp-HOH / |
Has protein modification | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.55 Å3/Da / Density % sol: 51.3 % Description: CRYSTALS WERE TRANSFERRED STEPWISE INTO 70% SATURATED SODIUM MALONATE, PH 7.2, AND SUBSEQUENTLY SOAKED OVERNIGHT IN THE SODIUM MALONATE SOLUTION CONTAINING 300 MICROMOLAR NORBENZOYLECGONINE-HCL |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.2 Details: 2M AMMONIUM SULFATE, 5% ISO-PROPANOL, pH 5.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 277 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU RU300 / Wavelength: 1.5418 Å |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Aug 7, 2002 / Details: mirrors |
Radiation | Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2→40 Å / Num. all: 35109 / Num. obs: 35109 / % possible obs: 99.96 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 13.3 % / Biso Wilson estimate: 38.4 Å2 / Rsym value: 0.12 / Net I/σ(I): 19 |
Reflection shell | Resolution: 2→2.07 Å / Redundancy: 8.3 % / Mean I/σ(I) obs: 1.75 / Num. unique all: 3437 / % possible all: 98.6 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1AR3 (CONSTANT DOMAIN) + PDB ENTRY 1AXT (VARIABLE DOMAIN) Resolution: 2→40 Å / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: BULK SOLVENT MASK CORRECTED TO EXCLUDE INTERNAL CAVITIES
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Displacement parameters | Biso mean: 29.9 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2→40 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.07 Å
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