NMR paper NMR and crystallography--complementary approaches to structure determination.

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[NMR paper] NMR and crystallography--complementary approaches to structure determination.

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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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08-22-2010, 03:33 AM

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NMR and crystallography--complementary approaches to structure determination.

NMR and crystallography--complementary approaches to structure determination.

Related Articles NMR and crystallography--complementary approaches to structure determination.

Trends Biotechnol. 1994 May;12(5):149-53

Authors: MacArthur MW, Driscoll PC, Thornton JM

A knowledge of the three-dimensional structure of a protein is essential to understand how a protein performs its functions. It is also a prime requirement for the rational design of novel sequences with specific structural, chemical or catalytic properties. Until recently, such information could only be obtained from X-ray diffraction studies on protein crystals. In the past few years, however, nuclear magnetic resonance (NMR) spectroscopy in solution has rapidly become established as an effective alternative method. This review briefly examines the two techniques and their relevance to protein engineering and design.

PMID: 7764895 [PubMed - indexed for MEDLINE]

Source: PubMed

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