NMR paper 3D-Printable centrifugal devices for biomolecular solid state NMR rotors

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[NMR paper] 3D-Printable centrifugal devices for biomolecular solid state NMR rotors

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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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07-24-2023, 06:26 AM

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3D-Printable centrifugal devices for biomolecular solid state NMR rotors

3D-Printable centrifugal devices for biomolecular solid state NMR rotors

The advent of magic angle spinning (MAS) rates exceeding 100 kHz has facilitated the acquisition of ¹H-detected solid-state NMR spectra of biomolecules with high resolution. However, challenges can arise when preparing rotors for these experiments, due to the physical properties of biomolecular solid samples and the small dimensions of the rotors. In this study, we have designed 3D-printable centrifugal devices that facilitate efficient and consistent packing of crystalline protein slurries or...

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