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TitleThe mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Journal, issue, pagesSci Adv, Vol. 8, Page eabo5083-eabo5083, Year 2022
Publish dateFeb 7, 2022 (structure data deposition date)
AuthorsCorrey, G.J. / Kneller, D.W. / Phillips, G. / Pant, S. / Russi, S. / Cohen, A.E. / Meigs, G. / Holton, J.M. / Gahbauer, S. / Thompson, M.C. ...Correy, G.J. / Kneller, D.W. / Phillips, G. / Pant, S. / Russi, S. / Cohen, A.E. / Meigs, G. / Holton, J.M. / Gahbauer, S. / Thompson, M.C. / Ashworth, A. / Coates, L. / Kovalevsky, A. / Meilleur, F. / Fraser, J.S.
External linksSci Adv / PubMed:35622909
MethodsX-ray diffraction / neutron diffraction
Resolution0.9 - 1.95 Å
Structure data

PDB-7twf:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy)
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7twg:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 153 kGy)
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7twh:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 290 kGy)
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7twi:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 539 kGy)
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7twj:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 4 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7twn:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7two:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 6 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7twp:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 7 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7twq:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 9 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7twr:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 8 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7tws:
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 10 (P43 crystal form)
Method: X-RAY DIFFRACTION / Resolution: 0.9 Å

PDB-7tx3:
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form)
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.6 Å

PDB-7tx4:
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P21 crystal form)
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.9 Å

PDB-7tx5:
Neutron crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose at 293 K (C2 crystal form)
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-HOH:
WATER

ChemComp-CIT:
CITRIC ACID

ChemComp-NHE:
2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID / pH buffer*YM

ChemComp-ACT:
ACETATE ION

ChemComp-APR:
ADENOSINE-5-DIPHOSPHORIBOSE

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsVIRAL PROTEIN / SARS-CoV-2 / room temperature diffraction / protein dynamics / water networks

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