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- PDB-1ibg: STRUCTURE AND SPECIFICITY OF THE ANTI-DIGOXIN ANTIBODY 40-50 -

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Basic information

Entry
Database: PDB / ID: 1ibg
TitleSTRUCTURE AND SPECIFICITY OF THE ANTI-DIGOXIN ANTIBODY 40-50
Components
  • IGG2B-KAPPA 40-50 FAB (HEAVY CHAIN)
  • IGG2B-KAPPA 40-50 FAB (LIGHT CHAIN)
KeywordsIMMUNE SYSTEM / IMMUNOGLOBULIN / FAB / COMPLEX
Function / homologyImmunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / COPPER (II) ION / OUABAIN / :
Function and homology information
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / Resolution: 2.7 Å
AuthorsJeffrey, P.D. / Sheriff, S.
Citation
Journal: J.Mol.Biol. / Year: 1995
Title: Structure and Specificity of the Anti-Digoxin Antibody 40-50
Authors: Jeffrey, P.D. / Schildbach, J.F. / Chang, C.Y. / Kussie, P.H. / Margolies, M.N. / Sheriff, S.
#1: Journal: To be Published
Title: Crystallization and Preliminary X-Ray Analysis of Anti-Digoxin Antibodies
Authors: Chang, C.Y. / Shih, H. / Jeffrey, P.D. / Margolies, M.N. / Sheriff, S.
History
DepositionOct 25, 1994Processing site: BNL
Revision 1.0May 8, 1995Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Sep 18, 2013Group: Source and taxonomy
Revision 1.4Jun 5, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.process_site / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.5Oct 23, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
L: IGG2B-KAPPA 40-50 FAB (LIGHT CHAIN)
H: IGG2B-KAPPA 40-50 FAB (HEAVY CHAIN)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)47,6374
Polymers46,9892
Non-polymers6482
Water181
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4700 Å2
ΔGint-34 kcal/mol
Surface area18810 Å2
MethodPISA
2
L: IGG2B-KAPPA 40-50 FAB (LIGHT CHAIN)
H: IGG2B-KAPPA 40-50 FAB (HEAVY CHAIN)
hetero molecules

L: IGG2B-KAPPA 40-50 FAB (LIGHT CHAIN)
H: IGG2B-KAPPA 40-50 FAB (HEAVY CHAIN)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)95,2758
Polymers93,9794
Non-polymers1,2964
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-x,y,-z1
Buried area11380 Å2
ΔGint-83 kcal/mol
Surface area35630 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.660, 84.770, 70.080
Angle α, β, γ (deg.)90.00, 127.95, 90.00
Int Tables number5
Space group name H-MC121
Atom site foot note1: CIS PROLINE - PRO L 8 / 2: CIS PROLINE - PRO L 77 / 3: CIS PROLINE - PRO L 95 / 4: CIS PROLINE - PRO L 141
5: GLY H 8 - PRO H 9 OMEGA = 236.30 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION
6: CIS PROLINE - PRO H 149 / 7: CIS PROLINE - PRO H 151
8: TRP H 199 - PRO H 200 OMEGA = 215.31 PEPTIDE BOND DEVIATES SIGNIFICANTLY FROM TRANS CONFORMATION

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Components

#1: Antibody IGG2B-KAPPA 40-50 FAB (LIGHT CHAIN)


Mass: 23842.357 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Strain: A/J / References: PIR: JC5810
#2: Antibody IGG2B-KAPPA 40-50 FAB (HEAVY CHAIN)


Mass: 23146.904 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse)
#3: Chemical ChemComp-CU / COPPER (II) ION


Mass: 63.546 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cu
#4: Chemical ChemComp-OBN / OUABAIN


Mass: 584.652 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C29H44O12
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY
Sequence detailsTHE FAB LIGHT CHAIN (RESIDUES 1 - 214) HAS BEEN ASSIGNED CHAIN INDICATOR L. THE FAB HEAVY CHAIN ...THE FAB LIGHT CHAIN (RESIDUES 1 - 214) HAS BEEN ASSIGNED CHAIN INDICATOR L. THE FAB HEAVY CHAIN (RESIDUES 1 - 223) HAS BEEN ASSIGNED CHAIN INDICATOR H. THE FAB FRAGMENT IS NUMBERED BY THE CONVENTION OF E. KABAT (E.A. KABAT, T.T. WU, H.M. PERRY, K.S. GOTTESMAN, C. FOELLER SEQUENCES OF PROTEINS OF IMMUNOLOGICAL INTEREST, 5TH ED., (1991), NATIONAL INSTITUTES OF HEALTH, BETHESDA, MD.). RESIDUE 1 (ASP) OF THE LIGHT CHAIN (L) AND RESIDUE 1 (GLN) OF THE HEAVY CHAIN (H) ARE MISSING FROM THE MODEL DUE TO NO ELECTRON DENSITY.

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.33 Å3/Da / Density % sol: 47.28 %
Crystal
*PLUS
Density % sol: 44 %
Crystal grow
*PLUS
pH: 8 / Method: vapor diffusion
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDChemical formula
15 mg/mlprotein1drop
21 mM1dropCu+
315 %(w/v)PEG33501drop
44.5 mMouabain1drop
550 mMTris-HCl1drop
615 %(w/v)PEG33501reservoir
750 mMTris-HCl1reservoir

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Data collection

RadiationScattering type: x-ray
Radiation wavelengthRelative weight: 1
ReflectionNum. obs: 12688
Reflection
*PLUS
Highest resolution: 2.43 Å / Num. measured all: 24232 / Rmerge(I) obs: 0.049

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Processing

Software
NameClassification
X-PLORmodel building
X-PLORrefinement
X-PLORphasing
RefinementResolution: 2.7→10 Å / σ(F): 1 /
RfactorNum. reflection
Rwork0.209 -
obs0.209 9717
Displacement parametersBiso mean: 31.4 Å2
Refine analyzeLuzzati coordinate error obs: 0.35 Å
Refinement stepCycle: LAST / Resolution: 2.7→10 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3305 0 42 1 3348
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.015
X-RAY DIFFRACTIONx_bond_d_na
X-RAY DIFFRACTIONx_bond_d_prot
X-RAY DIFFRACTIONx_angle_d
X-RAY DIFFRACTIONx_angle_d_na
X-RAY DIFFRACTIONx_angle_d_prot
X-RAY DIFFRACTIONx_angle_deg3.2
X-RAY DIFFRACTIONx_angle_deg_na
X-RAY DIFFRACTIONx_angle_deg_prot
X-RAY DIFFRACTIONx_dihedral_angle_d28.5
X-RAY DIFFRACTIONx_dihedral_angle_d_na
X-RAY DIFFRACTIONx_dihedral_angle_d_prot
X-RAY DIFFRACTIONx_improper_angle_d1.35
X-RAY DIFFRACTIONx_improper_angle_d_na
X-RAY DIFFRACTIONx_improper_angle_d_prot
X-RAY DIFFRACTIONx_mcbond_it
X-RAY DIFFRACTIONx_mcangle_it
X-RAY DIFFRACTIONx_scbond_it
X-RAY DIFFRACTIONx_scangle_it
Refinement
*PLUS
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_dihedral_angle_d
X-RAY DIFFRACTIONx_dihedral_angle_deg28.5
X-RAY DIFFRACTIONx_improper_angle_d
X-RAY DIFFRACTIONx_improper_angle_deg1.35

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