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- PDB-2q2p: Beta-lactoglobulin (reverse native) -

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Basic information

Entry
Database: PDB / ID: 2q2p
TitleBeta-lactoglobulin (reverse native)
ComponentsBeta-lactoglobulin
KeywordsTRANSPORT PROTEIN / LIPOCALIN / VARIANT A
Function / homology
Function and homology information


retinol binding / long-chain fatty acid binding / extracellular space / 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
Biological speciesBos taurus (cattle)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.96 Å
AuthorsVijayalakshmi, L. / Krishna, R. / Sankaranarayanan, R. / Vijayan, M.
CitationJournal: Proteins / Year: 2007
Title: An asymmetric dimer of beta-lactoglobulin in a low humidity crystal form-Structural changes that accompany partial dehydration and protein action.
Authors: Vijayalakshmi, L. / Krishna, R. / Sankaranarayanan, R. / Vijayan, M.
History
DepositionMay 29, 2007Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 26, 2008Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Aug 30, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Beta-lactoglobulin


Theoretical massNumber of molelcules
Total (without water)18,3871
Polymers18,3871
Non-polymers00
Water70339
1
A: Beta-lactoglobulin

A: Beta-lactoglobulin


Theoretical massNumber of molelcules
Total (without water)36,7752
Polymers36,7752
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_755-x+2,y,-z+1/21
Unit cell
Length a, b, c (Å)55.660, 82.077, 67.325
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number20
Space group name H-MC2221
DetailsThe second part of the biological assembly is generated by the two fold axis: 2-x,y,1/2-z

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Components

#1: Protein Beta-lactoglobulin / / Beta-LG / Allergen Bos d 5


Mass: 18387.264 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Details: VARIANT A DIFFERS IN A PRIMARY AMINO ACID SEQUENCE FROM VARIANT B AT POSITIONS 64 (ASP-->GLY) AND 118 (VAL-->ALA)
Source: (natural) Bos taurus (cattle) / Organ: BREAST / Variant: A / Tissue: MAMMARY GLAND / References: UniProt: P02754
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 39 / 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: 2.09 Å3/Da / Density % sol: 41.15 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.4
Details: 0.01M Hepes, 2.2 to 2.8 M Ammonium sulphate, NAOH, pH 7.40, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 293 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU RU200 / Wavelength: 1.5418
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: May 14, 2004
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.96→19.85 Å / Num. obs: 3248 / % possible obs: 95.6 % / Observed criterion σ(I): 0 / Biso Wilson estimate: 54.7 Å2 / Rmerge(I) obs: 0.096 / Net I/σ(I): 15
Reflection shellResolution: 2.96→3.15 Å / Rmerge(I) obs: 0.499 / Mean I/σ(I) obs: 4.4 / % possible all: 99.4

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Processing

Software
NameVersionClassification
CNS1.1refinement
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 1B8E

1b8e


Resolution: 2.96→19.84 Å / Rfactor Rfree error: 0.014 / Data cutoff high absF: 1020933.96 / Data cutoff low absF: 0 / Isotropic thermal model: GROUP / Cross valid method: THROUGHOUT / σ(F): 0
RfactorNum. reflection% reflectionSelection details
Rfree0.242 313 9.6 %RANDOM
Rwork0.191 ---
obs0.191 3248 95.6 %-
Solvent computationSolvent model: FLAT MODEL / Bsol: 49.0171 Å2 / ksol: 0.22153 e/Å3
Displacement parametersBiso mean: 77.2 Å2
Baniso -1Baniso -2Baniso -3
1--8.59 Å20 Å20 Å2
2--2.1 Å20 Å2
3---6.49 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.46 Å0.31 Å
Luzzati d res low-5 Å
Luzzati sigma a0.52 Å0.39 Å
Refinement stepCycle: LAST / Resolution: 2.96→19.84 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1155 0 0 39 1194
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_bond_d0.008
X-RAY DIFFRACTIONc_angle_deg1.5
X-RAY DIFFRACTIONc_dihedral_angle_d26.7
X-RAY DIFFRACTIONc_improper_angle_d0.87
LS refinement shellResolution: 2.96→3.15 Å / Rfactor Rfree error: 0.065 / Total num. of bins used: 6
RfactorNum. reflection% reflection
Rfree0.381 34 7 %
Rwork0.297 453 -
obs--88.9 %
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION4water_rep.paramwater.top

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