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Open data
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Basic information
Entry | Database: PDB / ID: 1q72 | ||||||
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Title | Anti-Cocaine Antibody M82G2 Complexed with Cocaine | ||||||
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![]() | IMMUNE SYSTEM / ANTI-COCAINE ANTIBODY / FAB | ||||||
Function / homology | Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / COCAINE![]() | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Pozharski, E. / Moulin, A. / Hewagama, A. / Shanafelt, A.B. / Petsko, G.A. / Ringe, D. | ||||||
![]() | ![]() Title: Diversity in hapten recognition: structural study of an anti-cocaine antibody M82G2. Authors: Pozharski, E. / Moulin, A. / Hewagama, A. / Shanafelt, A.B. / Petsko, G.A. / Ringe, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 107.9 KB | Display | ![]() |
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PDB format | ![]() | 80.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 769.8 KB | Display | ![]() |
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Full document | ![]() | 776.1 KB | Display | |
Data in XML | ![]() | 21.8 KB | Display | |
Data in CIF | ![]() | 31.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1qygC ![]() 1rfdC ![]() 1ar3 ![]() 1axtS S: Starting model for refinement C: citing same article ( |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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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) ![]() ![]() |
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#2: Antibody | Mass: 23475.209 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() ![]() |
#3: Chemical | ChemComp-COC / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.61 Å3/Da / Density % sol: 52.91 % | ||||||||||||||||||||||||||||||
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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 298.0K | ||||||||||||||||||||||||||||||
Crystal grow | *PLUS pH: 8 / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jun 27, 2003 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9794 Å / Relative weight: 1 |
Reflection | Resolution: 1.7→30 Å / Num. all: 54352 / Num. obs: 54352 / % possible obs: 98.1 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.4 % / Biso Wilson estimate: 34.1 Å2 / Rmerge(I) obs: 0.125 / Net I/σ(I): 13.1 |
Reflection shell | Resolution: 1.7→1.76 Å / Redundancy: 4.8 % / Mean I/σ(I) obs: 2 / Num. unique all: 5220 / % possible all: 97.9 |
Reflection | *PLUS Highest resolution: 1.7 Å / Lowest resolution: 30 Å / Num. measured all: 348644 |
Reflection shell | *PLUS % possible obs: 97.9 % |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1AR3 (CONSTANT DOMAIN) + PDB ENTRY 1AXT (VARIABLE DOMAIN) Resolution: 1.7→30 Å / Isotropic thermal model: ISOTROPIC / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: BULK SOLVENT MASK CORRECTED TO EXCLUDE INTERNAL CAVITIES
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Displacement parameters | Biso mean: 30.1 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.7→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.7→1.76 Å
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Refinement | *PLUS Num. reflection Rfree: 1277 | |||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||
Refine LS restraints | *PLUS
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