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- PDB-3wl7: The complex structure of pOPH S172C with ligand, ACA -

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Basic information

Entry
Database: PDB / ID: 3wl7
TitleThe complex structure of pOPH S172C with ligand, ACA
ComponentsOxidized polyvinyl alcohol hydrolase
KeywordsHYDROLASE / alpha/beta-hydrolase / oxi-polyvinyl alcohol hydrolase
Function / homology
Function and homology information


beta-diketone hydrolase / beta-diketone hydrolase activity
Similarity search - Function
: / Alpha/Beta hydrolase fold, catalytic domain / Alpha/Beta hydrolase fold / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
CITRIC ACID / pentane-2,4-dione / Oxidized polyvinyl alcohol hydrolase
Similarity search - Component
Biological speciesPseudomonas sp. (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.67 Å
AuthorsYang, Y. / Ko, T.P. / Li, J.H. / Liu, L. / Huang, C.H. / Chan, H.C. / Ren, F.F. / Jia, D.X. / Wang, A.H.-J. / Guo, R.T. ...Yang, Y. / Ko, T.P. / Li, J.H. / Liu, L. / Huang, C.H. / Chan, H.C. / Ren, F.F. / Jia, D.X. / Wang, A.H.-J. / Guo, R.T. / Chen, J. / Du, G.C.
CitationJournal: Chembiochem / Year: 2014
Title: Structural insights into enzymatic degradation of oxidized polyvinyl alcohol
Authors: Yang, Y. / Ko, T.P. / Liu, L. / Li, J. / Huang, C.H. / Chan, H.C. / Ren, F. / Jia, D. / Wang, A.H.-J. / Guo, R.T. / Chen, J. / Du, G.
History
DepositionNov 8, 2013Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Sep 24, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.2Nov 8, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / 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 / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3Dec 6, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Oxidized polyvinyl alcohol hydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)39,6213
Polymers39,3291
Non-polymers2922
Water6,521362
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)58.604, 65.531, 84.407
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Oxidized polyvinyl alcohol hydrolase / OPH / Oxidized PVA hydrolase / Beta-diketone hydrolase


Mass: 39328.789 Da / Num. of mol.: 1 / Fragment: UNP residues 30-379 / Mutation: S172C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas sp. (bacteria) / Strain: VM15C / Gene: pvaB / Plasmid: pET32a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9LCQ7, beta-diketone hydrolase
#2: Chemical ChemComp-P2D / pentane-2,4-dione


Mass: 100.116 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C5H8O2
#3: Chemical ChemComp-CIT / CITRIC ACID


Mass: 192.124 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H8O7
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 362 / 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: 2.06 Å3/Da / Density % sol: 40.31 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.6
Details: 0.1M tri-sodium citrate, pH 5.6, 28% w/v Polyethylene Glycol 4000, 5% w/v n-Octyl-beta-D-glucoside, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSRRC / Beamline: BL13B1 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 29, 2013
RadiationMonochromator: SI 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.67→25 Å / Num. all: 38402 / Num. obs: 37918 / % possible obs: 99.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 3 / Redundancy: 7.6 % / Rmerge(I) obs: 0.059 / Net I/σ(I): 41.7
Reflection shellResolution: 1.67→1.73 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.19 / Mean I/σ(I) obs: 8 / Num. unique all: 3681 / % possible all: 98.1

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Processing

Software
NameVersionClassification
Blu-IceIcedata collection
PHASERphasing
CNS1.1refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3WL5

3wl5


Resolution: 1.67→25 Å / Occupancy max: 1 / Occupancy min: 1 / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflectionSelection details
Rfree0.19 1868 RANDOM
Rwork0.158 --
all0.16 38402 -
obs0.16 37449 -
Solvent computationBsol: 34.7034 Å2
Displacement parametersBiso max: 47.77 Å2 / Biso mean: 17.1829 Å2 / Biso min: 7.59 Å2
Baniso -1Baniso -2Baniso -3
1-0.944 Å20 Å20 Å2
2--4.078 Å20 Å2
3----5.021 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.19 Å0.15 Å
Luzzati d res low-5 Å
Luzzati sigma a0.09 Å0.01 Å
Refinement stepCycle: LAST / Resolution: 1.67→25 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2580 0 20 362 2962
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.02
X-RAY DIFFRACTIONc_angle_deg1.88
X-RAY DIFFRACTIONc_mcbond_it1.2031.5
X-RAY DIFFRACTIONc_scbond_it2.0312
X-RAY DIFFRACTIONc_mcangle_it1.7482
X-RAY DIFFRACTIONc_scangle_it2.9352.5
LS refinement shellResolution: 1.67→1.73 Å
RfactorNum. reflection
Rfree0.24 163
Rwork0.189 -
obs-3335

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