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- PDB-6gf9: Thermodynamic, Crystallographic and Computational Studies of Non ... -

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Basic information

Entry
Database: PDB / ID: 6gf9
TitleThermodynamic, Crystallographic and Computational Studies of Non Mammalian Fatty Acid Binding to Bovine b-Lactoglobulin
ComponentsBeta-lactoglobulin
KeywordsTRANSPORT PROTEIN / lactoglobulin / fatty acid / Non-Mammalian
Function / homology
Function and homology information


retinol binding / long-chain fatty acid binding / extracellular region / identical protein binding
Similarity search - Function
Beta-lactoglobulin / Lipocalin / Lipocalin family conserved site / Lipocalin / cytosolic fatty-acid binding protein family / Lipocalin/cytosolic fatty-acid binding domain / Calycin beta-barrel core domain / Calycin / Lipocalin / Lipocalin signature. / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
heptadecanoic acid / Beta-lactoglobulin
Similarity search - Component
Biological speciesBos taurus (domestic cattle)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.1 Å
AuthorsKontopidis, G. / Rovoli, M.
CitationJournal: Int. J. Biol. Macromol. / Year: 2018
Title: Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine beta-Lactoglobulin.
Authors: Rovoli, M. / Thireou, T. / Choiset, Y. / Haertle, T. / Sawyer, L. / Eliopoulos, E. / Kontopidis, G.
History
DepositionApr 29, 2018Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 20, 2018Provider: repository / Type: Initial release
Revision 1.1Jul 11, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2Nov 20, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Beta-lactoglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)18,5722
Polymers18,3011
Non-polymers2701
Water1,44180
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: isothermal titration calorimetry
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area0 Å2
ΔGint0 kcal/mol
Surface area8190 Å2
MethodPISA
Unit cell
Length a, b, c (Å)53.832, 53.832, 111.717
Angle α, β, γ (deg.)90.00, 90.00, 120.00
Int Tables number154
Space group name H-MP3221

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Components

#1: Protein Beta-lactoglobulin / Beta-LG


Mass: 18301.174 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Details: protein / Source: (natural) Bos taurus (domestic cattle) / Tissue: milk / References: UniProt: P02754
#2: Chemical ChemComp-X90 / heptadecanoic acid


Mass: 270.451 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C17H34O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 80 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.57 Å3/Da / Density % sol: 52.12 %
Crystal growTemperature: 293.2 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: protein 20 mg/mL, ligand 10mM, 20mM Tris buffer, pH 8, which were mixed with 4 microliter of well solution. Drops were equilibrated against 1 mL of well solution containing 1.43 M sodium ...Details: protein 20 mg/mL, ligand 10mM, 20mM Tris buffer, pH 8, which were mixed with 4 microliter of well solution. Drops were equilibrated against 1 mL of well solution containing 1.43 M sodium citrate and 0.1M Hepes, pH 7.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SRS / Beamline: PX14.2 / Wavelength: 0.932 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: Jul 21, 2000
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.932 Å / Relative weight: 1
ReflectionResolution: 2.1→10 Å / Num. obs: 11533 / % possible obs: 91.4 % / Redundancy: 7.2 % / Rmerge(I) obs: 0.079 / Net I/σ(I): 9.3
Reflection shellHighest resolution: 2.1 Å

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Processing

Software
NameVersionClassification
REFMAC5.8.0222refinement
DENZOdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→9.99 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.939 / SU B: 12.166 / SU ML: 0.156 / Cross valid method: THROUGHOUT / ESU R: 0.251 / ESU R Free: 0.205 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24479 556 5.4 %RANDOM
Rwork0.19688 ---
obs0.19953 9822 90.29 %-
Solvent computationIon probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1 Å
Displacement parametersBiso mean: 48.573 Å2
Baniso -1Baniso -2Baniso -3
1-0.1 Å20.05 Å20 Å2
2--0.1 Å2-0 Å2
3----0.32 Å2
Refinement stepCycle: 1 / Resolution: 2.1→9.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1272 0 19 83 1374
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0151345
X-RAY DIFFRACTIONr_bond_other_d0.0010.0171294
X-RAY DIFFRACTIONr_angle_refined_deg1.7471.771824
X-RAY DIFFRACTIONr_angle_other_deg0.5341.7613054
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.5325170
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.66124.56546
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.78915228
X-RAY DIFFRACTIONr_dihedral_angle_4_deg5.749153
X-RAY DIFFRACTIONr_chiral_restr0.0480.2180
X-RAY DIFFRACTIONr_gen_planes_refined0.010.0211458
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02214
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it2.2932.808653
X-RAY DIFFRACTIONr_mcbond_other2.2922.808654
X-RAY DIFFRACTIONr_mcangle_it3.8124.201817
X-RAY DIFFRACTIONr_mcangle_other3.8134.201818
X-RAY DIFFRACTIONr_scbond_it2.3813.135692
X-RAY DIFFRACTIONr_scbond_other2.383.138693
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other3.8734.5721003
X-RAY DIFFRACTIONr_long_range_B_refined6.79735.4341375
X-RAY DIFFRACTIONr_long_range_B_other6.65635.2821369
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.1→2.152 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.263 39 -
Rwork0.265 721 -
obs--92.91 %
Refinement TLS params.Method: refined / Origin x: 15.753 Å / Origin y: -3.809 Å / Origin z: 59.203 Å
111213212223313233
T0.1642 Å2-0.0722 Å2-0.0044 Å2-0.0991 Å2-0.0008 Å2--0.0133 Å2
L2.6485 °20.8596 °2-1.1704 °2-3.768 °2-0.3195 °2--4.8196 °2
S-0.2288 Å °0.2771 Å °0.1383 Å °-0.3143 Å °0.1676 Å °0.0817 Å °-0.1128 Å °-0.3622 Å °0.0612 Å °

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