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- PDB-9epg: DtpAa Y389F 24 fs 10 microjoules XFEL Pulse Data Collection -

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Basic information

Entry
Database: PDB / ID: 9epg
TitleDtpAa Y389F 24 fs 10 microjoules XFEL Pulse Data Collection
ComponentsDeferrochelatase
KeywordsOXIDOREDUCTASE / peroxidase / heme
Function / homology
Function and homology information


iron import into cell / cell envelope / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / peroxidase activity / lyase activity / heme binding / metal ion binding / cytosol
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 (bacteria)
MethodX-RAY DIFFRACTION / FREE ELECTRON LASER / MOLECULAR REPLACEMENT / Resolution: 1.33 Å
AuthorsWilliams, L.J. / Owen, R.L. / Worrall, J.A.R. / Hough, M.A.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Diamond Light SourceSTU0436 United Kingdom
CitationJournal: To Be Published
Title: DtpAa Y389F 24 fs 10 microjoules XFEL Pulse Data Collection
Authors: Williams, L.J. / Owen, R.L. / Worrall, J.A.R. / Hough, M.A.
History
DepositionMar 18, 2024Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 26, 2025Provider: 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)81,7134
Polymers80,4802
Non-polymers1,2332
Water9,584532
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: equilibrium centrifugation
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7000 Å2
ΔGint-62 kcal/mol
Surface area26980 Å2
MethodPISA
Unit cell
Length a, b, c (Å)72.720, 68.200, 74.600
Angle α, β, γ (deg.)90.00, 105.60, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Deferrochelatase


Mass: 40240.020 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces lividans (bacteria) / Gene: SLI_2602 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): C43 / 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.: 532 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.21 Å3/Da / Density % sol: 44.44 %
Crystal growTemperature: 298 K / Method: batch mode / Details: 12% v/v PEG 3350, 100 mM HEPES pH 7.0

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Data collection

DiffractionMean temperature: 294.15 K / Serial crystal experiment: Y
Diffraction sourceSource: FREE ELECTRON LASER / Site: SwissFEL ARAMIS / Beamline: ESA / Wavelength: 1.03 Å
DetectorType: PSI JUNGFRAU 8M / Detector: PIXEL / Date: Sep 6, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03 Å / Relative weight: 1
ReflectionResolution: 1.33→35.05 Å / Num. obs: 160910 / % possible obs: 100 % / Redundancy: 247 % / CC1/2: 0.971 / Net I/σ(I): 5.89
Reflection shellResolution: 1.34→1.37 Å / Redundancy: 159.3 % / Mean I/σ(I) obs: 2.22 / Num. unique obs: 7966 / CC1/2: 0.36 / % possible all: 100
Serial crystallography measurementPulse duration: 22 fsec. / Pulse energy: 10 µJ / Pulse photon energy: 12.03 keV
Serial crystallography sample deliveryMethod: fixed target

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Processing

Software
NameVersionClassification
REFMAC5.8.0419refinement
CrystFELdata scaling
REFMACphasing
Cootmodel building
CrystFELdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.33→35.05 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.974 / SU B: 0.939 / SU ML: 0.037 / Cross valid method: THROUGHOUT / ESU R: 0.046 / ESU R Free: 0.046 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.16937 7961 4.9 %RANDOM
Rwork0.15325 ---
obs0.15403 152910 99.98 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 18.339 Å2
Baniso -1Baniso -2Baniso -3
1-0.23 Å20 Å2-0.03 Å2
2---0.32 Å2-0 Å2
3---0.1 Å2
Refinement stepCycle: 1 / Resolution: 1.33→35.05 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5548 0 86 532 6166
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0125864
X-RAY DIFFRACTIONr_bond_other_d0.0010.0165476
X-RAY DIFFRACTIONr_angle_refined_deg1.881.857996
X-RAY DIFFRACTIONr_angle_other_deg0.6441.78812547
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.3025745
X-RAY DIFFRACTIONr_dihedral_angle_2_deg10.484565
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.62810890
X-RAY DIFFRACTIONr_dihedral_angle_4_deg
X-RAY DIFFRACTIONr_chiral_restr0.0950.2835
X-RAY DIFFRACTIONr_gen_planes_refined0.010.027301
X-RAY DIFFRACTIONr_gen_planes_other0.0050.021493
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_it1.7081.6982920
X-RAY DIFFRACTIONr_mcbond_other1.7051.6972919
X-RAY DIFFRACTIONr_mcangle_it2.4893.0443652
X-RAY DIFFRACTIONr_mcangle_other2.4923.0453653
X-RAY DIFFRACTIONr_scbond_it3.2072.0512944
X-RAY DIFFRACTIONr_scbond_other3.2082.0522942
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other4.9463.5674333
X-RAY DIFFRACTIONr_long_range_B_refined5.95218.436508
X-RAY DIFFRACTIONr_long_range_B_other5.90918.156459
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.33→1.365 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.387 592 -
Rwork0.377 11254 -
obs--100 %

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