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- PDB-3nq9: Bovine beta-lactoglobulin complex with caprylic acid -

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Basic information

Entry
Database: PDB / ID: 3nq9
TitleBovine beta-lactoglobulin complex with caprylic acid
ComponentsBeta-lactoglobulin
KeywordsTRANSPORT PROTEIN / beta-lactoglobulin / lipocalin / bovine milk / caprylic acid / octanoic acid / fatty acid
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 / Calycin beta-barrel core domain / Lipocalin / cytosolic fatty-acid binding protein family / Lipocalin/cytosolic fatty-acid binding domain / Calycin / Lipocalin / Lipocalin signature. / Beta Barrel / Mainly Beta
Similarity search - Domain/homology
OCTANOIC ACID (CAPRYLIC ACID) / Beta-lactoglobulin
Similarity search - Component
Biological speciesBos taurus (cattle)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 1.9 Å
AuthorsLoch, J.I. / Lewinski, K.
CitationJournal: J.Mol.Recognit. / Year: 2011
Title: Two modes of fatty acid binding to bovine beta-lactoglobulin-crystallographic and spectroscopic studies
Authors: Loch, J.I. / Polit, A. / Gorecki, A. / Bonarek, P. / Kurpiewska, K. / Dziedzicka-Wasylewska, M. / Lewinski, K.
History
DepositionJun 29, 2010Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Jul 14, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: audit_author / chem_comp_atom ...audit_author / chem_comp_atom / chem_comp_bond / citation_author / database_2 / struct_site
Item: _audit_author.name / _citation_author.name ..._audit_author.name / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Nov 1, 2023Group: Refinement description / Category: pdbx_initial_refinement_model
Remark 650HELIX DETERMINATION METHOD: AUTHOR DETERMINED

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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)18,4813
Polymers18,3011
Non-polymers1802
Water1,964109
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)53.470, 53.470, 112.060
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 / Source: (natural) Bos taurus (cattle) / Tissue: milk / References: UniProt: P02754
#2: Chemical ChemComp-OCA / OCTANOIC ACID (CAPRYLIC ACID) / Caprylic acid


Mass: 144.211 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H16O2
#3: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 109 / Source method: isolated from a natural source / Formula: H2O

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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: 2.53 Å3/Da / Density % sol: 51.32 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 1.34M trisodium citrate, 0.1M Tris-HCl buffer, 10mM caprylic acid in 96% ethanol , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: SEALED TUBE / Type: OXFORD DIFFRACTION ENHANCE ULTRA / Wavelength: 1.54 Å
DetectorType: OXFORD TITAN CCD / Detector: CCD / Date: Dec 7, 2009 / Details: Atlas detector 135mm
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.54 Å / Relative weight: 1
ReflectionResolution: 1.9→10 Å / Num. obs: 14894 / % possible obs: 98.3 % / Rmerge(I) obs: 0.046 / Net I/σ(I): 10.5
Reflection shellResolution: 1.9→2 Å / Rmerge(I) obs: 0.319 / Mean I/σ(I) obs: 1.9 / Num. unique all: 2105 / % possible all: 97.6

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Processing

Software
NameVersionClassification
CrysalisProdata collection
MOLREPphasing
REFMAC5.2.0005refinement
CrysalisProdata reduction
SCALAdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1BSY

1bsy


Resolution: 1.9→9.84 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.865 / SU B: 5.383 / SU ML: 0.157 / Cross valid method: THROUGHOUT / ESU R Free: 0.193 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.30878 776 5.2 %RANDOM
Rwork0.23333 ---
obs0.23713 14097 98.54 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 29.885 Å2
Baniso -1Baniso -2Baniso -3
1-0 Å20 Å20 Å2
2--0 Å20 Å2
3---0 Å2
Refinement stepCycle: LAST / Resolution: 1.9→9.84 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1280 0 11 109 1400
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.0221376
X-RAY DIFFRACTIONr_angle_refined_deg1.8792.0011876
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.5585181
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.8872760
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.46915271
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.444153
X-RAY DIFFRACTIONr_chiral_restr0.1270.2218
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.021015
X-RAY DIFFRACTIONr_nbd_refined0.2250.2585
X-RAY DIFFRACTIONr_nbtor_refined0.3060.2908
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.2160.2105
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2740.257
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2190.220
X-RAY DIFFRACTIONr_mcbond_it1.1751.5876
X-RAY DIFFRACTIONr_mcangle_it1.95421385
X-RAY DIFFRACTIONr_scbond_it2.4353566
X-RAY DIFFRACTIONr_scangle_it3.5494.5482
LS refinement shellResolution: 1.9→1.948 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.407 54 -
Rwork0.302 967 -
obs--96.96 %

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