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Structure paper

TitleX-ray free-electron laser studies reveal correlated motion during isopenicillin N synthase catalysis.
Journal, issue, pagesSci Adv, Vol. 7, Year 2021
Publish dateFeb 10, 2020 (structure data deposition date)
AuthorsRabe, P. / Kamps, J.J.A.G. / Sutherlin, K.D. / Linyard, J.D.S. / Aller, P. / Pham, C.C. / Makita, H. / Clifton, I. / McDonough, M.A. / Leissing, T.M. ...Rabe, P. / Kamps, J.J.A.G. / Sutherlin, K.D. / Linyard, J.D.S. / Aller, P. / Pham, C.C. / Makita, H. / Clifton, I. / McDonough, M.A. / Leissing, T.M. / Shutin, D. / Lang, P.A. / Butryn, A. / Brem, J. / Gul, S. / Fuller, F.D. / Kim, I.S. / Cheah, M.H. / Fransson, T. / Bhowmick, A. / Young, I.D. / O'Riordan, L. / Brewster, A.S. / Pettinati, I. / Doyle, M. / Joti, Y. / Owada, S. / Tono, K. / Batyuk, A. / Hunter, M.S. / Alonso-Mori, R. / Bergmann, U. / Owen, R.L. / Sauter, N.K. / Claridge, T.D.W. / Robinson, C.V. / Yachandra, V.K. / Yano, J. / Kern, J.F. / Orville, A.M. / Schofield, C.J.
External linksSci Adv / PubMed:34417180
MethodsX-ray diffraction
Resolution1.22 - 1.98 Å
Structure data

PDB-6y0p:
isopenicillin N synthase in complex with IPN and Fe using FT-SSX methods
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-6zae:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV under anaerobic conditions.
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-6zaf:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 400ms.
Method: X-RAY DIFFRACTION / Resolution: 1.4001 Å

PDB-6zag:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms.
Method: X-RAY DIFFRACTION / Resolution: 1.4001 Å

PDB-6zah:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 800ms.
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-6zai:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 1600ms.
Method: X-RAY DIFFRACTION / Resolution: 1.5501 Å

PDB-6zaj:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe, O2 and ACV after exposure to dioxygen for 3000ms.
Method: X-RAY DIFFRACTION / Resolution: 1.5301 Å

PDB-6zal:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and ACV after exposure to dioxygen for 500ms without glycerol.
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-6zam:
Fluorine labeled IPNS S55C in complex with Fe and ACV under anaerobic conditions.
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-6zan:
Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV.
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-6zao:
Isopenicillin N synthase structure in complex with Fe and IPN exposed to dioxygen.
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-6zap:
Isopenicillin N synthase in complex with Fe, O2 and ACV under cryo conditions.
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-6zaq:
Room temperature XFEL Isopenicillin N synthase structure in complex with Fe and IPN after dioxygen exposure
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6zw8:
Isopenicillin N synthase in complex with Cd and ACV.
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-IP1:
ISOPENICILLIN N

ChemComp-FE:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-FE2:
Unknown entry

ChemComp-ACV:
L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE

ChemComp-OXY:
OXYGEN MOLECULE

ChemComp-W6X:
1,1,1-tris(fluoranyl)propan-2-one

ChemComp-W6Z:
1,1,1-tris(fluoranyl)propane-2,2-diol

ChemComp-NO:
NITRIC OXIDE

ChemComp-CD:
Unknown entry

ChemComp-GOL:
GLYCEROL

Source
  • aspergillus nidulans fgsc a4 (mold)
  • emericella nidulans (strain fgsc a4 / atcc 38163 / cbs 112.46 / nrrl 194 / m139) (mold)
  • emericella nidulans fgsc a4 (mold)
KeywordsOXIDOREDUCTASE / iron dependent dioxygenase / DNA repair / Isopenicillin N synthase / oxygen binding / XFEL / time-resolved crystallography

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