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Related Concept Videos

2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

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Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
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NMR Spectrometers: Resolution and Error Correction01:14

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When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
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¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

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At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
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NMR Spectrometers: Overview01:20

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NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Crystallographic phasing with NMR models: an envelope approach.

Weizhe Zhang1, Tao Zhang2, Hongmin Zhang1

  • 1Department of Physiology, University of Hong Kong, Hong Kong, People's Republic of China.

Acta Crystallographica. Section D, Biological Crystallography
|July 10, 2014
PubMed
Summary

This study introduces a novel method using NMR structures as molecular envelopes for molecular replacement phasing. This approach successfully determined crystallographic data when traditional methods failed.

Keywords:
FSEARCHNMR structuresmolecular replacement

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Area of Science:

  • Structural biology
  • Biophysics
  • Crystallography

Background:

  • X-ray crystallography and Nuclear Magnetic Resonance (NMR) spectroscopy are key techniques in structural biology.
  • NMR structures are challenging to use as search models for molecular replacement (MR) phasing in crystallography.

Purpose of the Study:

  • To develop and validate a new approach for MR phasing using NMR structures.
  • To overcome limitations of conventional MR methods when using NMR data.

Main Methods:

  • Utilizing a molecular envelope derived from NMR structures.
  • Employing the FSEARCH program for MR phasing at low resolution (approximately 6 Å).
  • Testing the method on multiple targets with available crystallographic and NMR structures.

Main Results:

  • The FSEARCH program successfully identified the correct translation and orientation of the NMR-derived molecular envelope within the crystallographic unit cell.
  • This novel approach proved effective even when conventional MR procedures were unsuccessful.
  • The method demonstrated success at low-resolution data (around 6 Å).

Conclusions:

  • A new, effective strategy for molecular replacement phasing using NMR structures has been established.
  • This method enhances the utility of NMR data in solving crystallographic structures.
  • The approach offers a viable alternative for phasing when traditional MR methods fail.