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- PDB-8olp: Y345F/F347Y Variant of Dye Type Peroxidase Aa (DtpAa) from Strept... -

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Basic information

Entry
Database: PDB / ID: 8olp
TitleY345F/F347Y Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans
ComponentsDeferrochelatase
KeywordsOXIDOREDUCTASE / Heme peroxidase / dye-decolourising peroxidase
Function / homology
Function and homology information


iron import into cell / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / peroxidase activity / lyase activity / heme binding / metal ion binding
Similarity search - Function
Deferrochelatase / : / : / Dyp-type peroxidase, C-terminal / Dyp-type peroxidase, N-terminal / DyP-type peroxidase family. / Dyp-type peroxidase / Dimeric alpha-beta barrel / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence
Similarity search - Domain/homology
PROTOPORPHYRIN IX CONTAINING FE / Deferrochelatase
Similarity search - Component
Biological speciesStreptomyces lividans 1326 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.27 Å
AuthorsLucic, M. / Worrall, J.A.R. / Hough, M.A.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: To Be Published
Title: Y345F Variant of Dye Type Peroxidase Aa (DtpAa) from Streptomyces lividans
Authors: Lucic, M. / Worrall, J.A.R. / Hough, M.A.
History
DepositionMar 30, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 10, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Deferrochelatase
B: Deferrochelatase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,7324
Polymers88,4992
Non-polymers1,2332
Water12,412689
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: equilibrium centrifugation
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6900 Å2
ΔGint-64 kcal/mol
Surface area25760 Å2
Unit cell
Length a, b, c (Å)71.037, 68.127, 73.046
Angle α, β, γ (deg.)90.00, 105.42, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Deferrochelatase


Mass: 44249.418 Da / Num. of mol.: 2 / Mutation: Y345F, F347Y
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces lividans 1326 (bacteria) / Gene: SLI_2602 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A7U9DT46
#2: Chemical ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME


Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C34H32FeN4O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 689 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 1.91 Å3/Da / Density % sol: 35.64 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 1:1 RATIO OF A 15 MG/ML PROTEIN SOLUTION WITH A PRECIPITANT SOLUTION CONTAINING 20% PEG 6000, 100 MM HEPES PH 7.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.98 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 23, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 1.27→70.42 Å / Num. obs: 174917 / % possible obs: 99 % / Redundancy: 5 % / CC1/2: 0.999 / Rmerge(I) obs: 0.066 / Net I/σ(I): 9
Reflection shellResolution: 1.27→1.29 Å / Redundancy: 3.7 % / Rmerge(I) obs: 1.519 / Mean I/σ(I) obs: 0.6 / Num. unique obs: 7242 / CC1/2: 0.339 / % possible all: 83

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Processing

Software
NameVersionClassification
REFMAC5.8.0405refinement
xia2data reduction
Aimlessdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.27→70.42 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.965 / SU B: 2.624 / SU ML: 0.046 / Cross valid method: THROUGHOUT / ESU R: 0.047 / ESU R Free: 0.049 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.19253 8482 4.9 %RANDOM
Rwork0.15169 ---
obs0.15372 166396 98.99 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 16.731 Å2
Baniso -1Baniso -2Baniso -3
1-1.2 Å20 Å20.32 Å2
2---2.32 Å2-0 Å2
3---0.81 Å2
Refinement stepCycle: 1 / Resolution: 1.27→70.42 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5582 0 0 689 6271
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0140.0125760
X-RAY DIFFRACTIONr_bond_other_d0.0010.0165272
X-RAY DIFFRACTIONr_angle_refined_deg1.8421.6787861
X-RAY DIFFRACTIONr_angle_other_deg0.6551.5912068
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.8995729
X-RAY DIFFRACTIONr_dihedral_angle_2_deg11.315556
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.95110814
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.1030.2822
X-RAY DIFFRACTIONr_gen_planes_refined0.0110.027085
X-RAY DIFFRACTIONr_gen_planes_other0.0050.021439
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.5721.7122913
X-RAY DIFFRACTIONr_mcbond_other1.5641.7122912
X-RAY DIFFRACTIONr_mcangle_it1.9663.0893643
X-RAY DIFFRACTIONr_mcangle_other1.9663.0893644
X-RAY DIFFRACTIONr_scbond_it2.0841.8992847
X-RAY DIFFRACTIONr_scbond_other2.0841.8992845
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other2.6543.3864218
X-RAY DIFFRACTIONr_long_range_B_refined3.39922.086667
X-RAY DIFFRACTIONr_long_range_B_other3.15819.756487
X-RAY DIFFRACTIONr_rigid_bond_restr5.13311032
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.27→1.303 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.347 480 -
Rwork0.348 10765 -
obs--86.41 %

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