Solid-state NMR molecular snapshots of Aspergillus fumigatus cell wall architecture during a conidial morphotype transition

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Solid-state NMR molecular snapshots of Aspergillus fumigatus cell wall architecture during a conidial morphotype transition

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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02-05-2023, 05:05 AM

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Solid-state NMR molecular snapshots of Aspergillus fumigatus cell wall architecture during a conidial morphotype transition

Solid-state NMR molecular snapshots of Aspergillus fumigatus cell wall architecture during a conidial morphotype transition

Gaëlle LamonAlons LendsIsabel ValsecchiSarah Sze Wah WongVincent DuprèsFrank LafontJames TolchardChristine SchmittAdeline MalletAxelle GrélardEstelle MorvanErick J. DufourcBirgit HabensteinJ. Iñaki GuijarroVishukumar AimaniandaAntoine LoquetaUniv. Bordeaux, Centre National de la Recherche Scientifique (CNRS), Bordeaux Institut National Polytechnique, Chemistry and Biology of Membranes and Nanoobjects (CBMN), Unité Mixte de Recherche (UMR) 5248, Institut Européen de Chimie et Biologie (IECB), Pessac F-33607, FrancebInstitut Pasteur, Université de Paris Cité, CNRS, UMR3528, Biological NMR and HDX-MS Platform, Paris, F-75015, FrancecInstitut Pasteur, Université de Paris Cité, CNRS UMR2000, Unité Mycologie Moléculaire, Paris F-75015, FrancedUniv Lille, CNRS, INSERM, Centre Hospitalier Universitaire (CHU) Lille, Institut Pasteur de Lille, Center for Infection and Immunity of Lille, Lille F-59000, FranceeInstitut Pasteur, Institut Pasteur, Ultrastructural Bioimaging Unit F-75015, Paris, FrancefUniv. Bordeaux, CNRS, INSERM, IECB, Unité d'Appui et de la Recherche (UAR) 3033, Pessac F-33607, France...
Date:

Proceedings of the National Academy of Sciences, Volume 120, Issue 6, February 2023.
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PNAS:
Number: 6
Volume: 120

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