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- PDB-3h1a: Crystal structure of EstE5, was soaked by ethyl alcohol -

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Basic information

Entry
Database: PDB / ID: 3h1a
TitleCrystal structure of EstE5, was soaked by ethyl alcohol
ComponentsEsterase/lipase
KeywordsHYDROLASE / HSL / EstE5 / esterase / lipase
Function / homology
Function and homology information


triacylglycerol lipase activity
Similarity search - Function
Lipase, GDXG, putative histidine active site / Lipolytic enzymes "G-D-X-G" family, putative histidine active site. / Lipase, GDXG, putative serine active site / Lipolytic enzymes "G-D-X-G" family, putative serine active site. / : / Alpha/beta hydrolase fold-3 / alpha/beta hydrolase fold / Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold ...Lipase, GDXG, putative histidine active site / Lipolytic enzymes "G-D-X-G" family, putative histidine active site. / Lipase, GDXG, putative serine active site / Lipolytic enzymes "G-D-X-G" family, putative serine active site. / : / Alpha/beta hydrolase fold-3 / alpha/beta hydrolase fold / Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Biological speciesuncultured bacterium (environmental samples)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsHwang, K.Y. / Nam, K.H.
CitationJournal: To be Published
Title: Crystal structure of EstE5, was soaked by organic solvent
Authors: Hwang, K.Y. / Nam, K.H.
History
DepositionApr 11, 2009Deposition site: RCSB / Processing site: PDBJ
Revision 1.0Apr 28, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Nov 1, 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: Esterase/lipase


Theoretical massNumber of molelcules
Total (without water)34,6481
Polymers34,6481
Non-polymers00
Water1,22568
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)61.084, 61.084, 151.034
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212

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Components

#1: Protein Esterase/lipase / EstE5


Mass: 34647.930 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) uncultured bacterium (environmental samples)
Description: soil Metagenome Library / Gene: estE5 / Plasmid: pET-21a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q0GMU2, Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases
#2: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 68 / 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: 2.03 Å3/Da / Density % sol: 39.5 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 0.1M Tris-HCl pH 7.5, 2.2M ammonium sulfate, 0.2M lithium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: PAL/PLS / Beamline: 6C1 / Wavelength: 1.23 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Feb 20, 2009
RadiationMonochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.23 Å / Relative weight: 1
ReflectionResolution: 2.25→50 Å / Num. obs: 13604 / % possible obs: 94.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Num. measured all: 105202
Reflection shellResolution: 2.25→2.33 Å / % possible all: 73

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Processing

Software
NameVersionClassification
HKL-2000data collection
MOLREPphasing
REFMAC5.2.0019refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3FAK

3fak


Resolution: 2.5→47.49 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.89 / SU B: 18.035 / SU ML: 0.187 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.82 / ESU R Free: 0.293 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23675 498 4.8 %RANDOM
Rwork0.16646 ---
all0.16983 13604 --
obs0.16646 9841 98.15 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 18.687 Å2
Baniso -1Baniso -2Baniso -3
1-0.21 Å20 Å20 Å2
2--0.21 Å20 Å2
3----0.42 Å2
Refinement stepCycle: LAST / Resolution: 2.5→47.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2232 0 0 68 2300
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0250.0222286
X-RAY DIFFRACTIONr_angle_refined_deg2.1161.9673104
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.8955295
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.4572490
X-RAY DIFFRACTIONr_dihedral_angle_3_deg20.56715374
X-RAY DIFFRACTIONr_dihedral_angle_4_deg20.1241513
X-RAY DIFFRACTIONr_chiral_restr0.270.2340
X-RAY DIFFRACTIONr_gen_planes_refined0.010.021736
X-RAY DIFFRACTIONr_nbd_refined0.2360.21124
X-RAY DIFFRACTIONr_nbtor_refined0.3130.21528
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1730.2120
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2990.233
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2320.24
X-RAY DIFFRACTIONr_mcbond_it1.0311.51524
X-RAY DIFFRACTIONr_mcangle_it1.59722351
X-RAY DIFFRACTIONr_scbond_it2.7743890
X-RAY DIFFRACTIONr_scangle_it4.1874.5753
LS refinement shellResolution: 2.5→2.565 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.293 35 -
Rwork0.17 700 -
obs--96.08 %
Refinement TLS params.Method: refined / Origin x: -12.0266 Å / Origin y: 15.3363 Å / Origin z: 0.0799 Å
111213212223313233
T-0.0243 Å2-0.0233 Å2-0.0042 Å2--0.0189 Å20.0057 Å2--0.0001 Å2
L0.7505 °2-0.1081 °20.4163 °2-0.7312 °2-0.0105 °2--0.8675 °2
S0.0342 Å °0.027 Å °-0.0217 Å °-0.0245 Å °0.0134 Å °0.0084 Å °-0.002 Å °0.0224 Å °-0.0476 Å °

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