Efficient assignment and NMR analysis of an intact virus using sequential side-chain correlations and DNP sensitization [Biophysics and Computational Biology]

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Efficient assignment and NMR analysis of an intact virus using sequential side-chain correlations and DNP sensitization [Biophysics and Computational Biology]

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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

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NOEs, other restraints:

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RDCs:

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SAVES2 or SAVES4

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FANDAS

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V-NMR

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Backbone S2

Methyl S2

B-factor

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Gromacs

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Antechamber

Chemical shifts prediction:

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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

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NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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05-16-2017, 10:27 PM

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Efficient assignment and NMR analysis of an intact virus using sequential side-chain correlations and DNP sensitization [Biophysics and Computational Biology]

Efficient assignment and NMR analysis of an intact virus using sequential side-chain correlations and DNP sensitization [Biophysics and Computational Biology]

Ivan V. Sergeyev, Boris Itin, Rivkah Rogawski, Loren A. Day, Ann E. McDermott...
Date: 2017-05-16

An experimental strategy has been developed to increase the efficiency of dynamic nuclear polarization (DNP) in solid-state NMR studies. The method makes assignments simpler, faster, and more reliable via sequential correlations of both side-chain and C? resonances. The approach is particularly suited to complex biomolecules and systems with significant chemical-shift... Read More

PNAS:
Number: 20
Volume: 114

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