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- PDB-7y9h: Crystal structure of diterpene synthase VenA from Streptomyces ve... -

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Basic information

Entry
Database: PDB / ID: 7y9h
TitleCrystal structure of diterpene synthase VenA from Streptomyces venezuelae ATCC 15439
ComponentsDiterpene synthase VenA
KeywordsLYASE / pyrophosphate / terpenoids
Function / homologyFarnesyl Diphosphate Synthase / Farnesyl Diphosphate Synthase / Orthogonal Bundle / Mainly Alpha / DI(HYDROXYETHYL)ETHER
Function and homology information
Biological speciesStreptomyces venezuelae (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.03 Å
AuthorsZhang, L.L. / Xie, Z.Z. / Huang, J.-W. / Hu, Y.C. / Liu, W.D. / Yang, Y. / Chen, C.-C. / Guo, R.-T.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC) China
CitationJournal: Nat Commun / Year: 2023
Title: Molecular insights into the catalytic promiscuity of a bacterial diterpene synthase.
Authors: Li, Z. / Zhang, L. / Xu, K. / Jiang, Y. / Du, J. / Zhang, X. / Meng, L.H. / Wu, Q. / Du, L. / Li, X. / Hu, Y. / Xie, Z. / Jiang, X. / Tang, Y.J. / Wu, R. / Guo, R.T. / Li, S.
History
DepositionJun 24, 2022Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 14, 2023Provider: repository / Type: Initial release
Revision 1.1Jul 19, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Diterpene synthase VenA
B: Diterpene synthase VenA
hetero molecules


Theoretical massNumber of molelcules
Total (without water)83,89914
Polymers83,1832
Non-polymers71612
Water11,277626
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4380 Å2
ΔGint-31 kcal/mol
Surface area26590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)93.999, 93.999, 80.747
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number145
Space group name H-MP32

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Components

#1: Protein Diterpene synthase VenA


Mass: 41591.719 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Details: THE GENEBANK ACCESSION NUMBER IS QGF19026.1. / Source: (gene. exp.) Streptomyces venezuelae (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
#2: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 626 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.48 Å3/Da / Density % sol: 50.32 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 / Details: 25%PEG SMEAR MEDIUM; 0.1M HEPES; pH 7.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: LIQUID ANODE / Type: BRUKER METALJET / Wavelength: 1.34138 Å
DetectorType: Bruker PHOTON III / Detector: PIXEL / Date: Jun 1, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.34138 Å / Relative weight: 1
ReflectionResolution: 2.03→36.37 Å / Num. obs: 51535 / % possible obs: 99.9 % / Redundancy: 4.3 % / Rmerge(I) obs: 0.0629 / Net I/σ(I): 13.2
Reflection shellResolution: 2.03→2.06 Å / Redundancy: 3.13 % / Rmerge(I) obs: 0.3763 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 2181 / % possible all: 99.4

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Processing

Software
NameVersionClassification
REFMAC5.8.0238refinement
SAINTdata scaling
PDB_EXTRACT3.27data extraction
SAINTdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6TBD

6tbd


Resolution: 2.03→36.37 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.945 / SU B: 4.142 / SU ML: 0.11 / SU R Cruickshank DPI: 0.161 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.161 / ESU R Free: 0.148 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
RfactorNum. reflection% reflectionSelection details
Rfree0.2057 2577 5 %RANDOM
Rwork0.1597 ---
obs0.162 48888 99.85 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 100.93 Å2 / Biso mean: 30.041 Å2 / Biso min: 14.64 Å2
Baniso -1Baniso -2Baniso -3
1-0.25 Å20.13 Å20 Å2
2--0.25 Å2-0 Å2
3----0.82 Å2
Refinement stepCycle: final / Resolution: 2.03→36.37 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5274 0 45 635 5954
Biso mean--57.58 38.03 -
Num. residues----678
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.0135439
X-RAY DIFFRACTIONr_bond_other_d0.0010.0174965
X-RAY DIFFRACTIONr_angle_refined_deg1.5431.6377367
X-RAY DIFFRACTIONr_angle_other_deg1.4561.57111393
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.0475676
X-RAY DIFFRACTIONr_dihedral_angle_2_deg28.00920.361332
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.9115818
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.6131558
X-RAY DIFFRACTIONr_chiral_restr0.0830.2672
X-RAY DIFFRACTIONr_gen_planes_refined0.0080.026264
X-RAY DIFFRACTIONr_gen_planes_other0.0010.021302
LS refinement shellResolution: 2.03→2.083 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.241 184 -
Rwork0.232 3578 -
all-3762 -
obs--99.31 %

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