NMR
Core Facilities Seminar
Robert Williams, Post-doc, Gierasch Lab–Expanding the Toolbox for Structural Biology of Glycoproteins: Combining NMR Spectroscopy and Mass Spectrometry
Weiguo Hu, Co Director–Using NMR to Determine Polymer Molecular Weight and Explore Materials Morphology
Houses high-field NMR spectrometers that serve to elucidate the structure, dynamics, interaction, and organization of molecules. Researchers across the disciplines of chemical science, materials science, biological science, and natural products research community rely on NMR spectroscopy for the structure and behaviors of their molecules. The facility serves approximately 40 UMass Amherst research groups, liberal arts colleges and community colleges across Western New England, and industrial research partners throughout the US.
Applications of NMR
Solid State NMR
- Chemical structure of polymers and inorganic molecules
- Polymer morphology and molecular dynamics
- Membrane peptides and proteins
Liquid State, High-Resolution NMR
- Microstructure of polymers
- Constitution, conformation and dynamics of small molecules
- Biomolecular NMR:
- Structure determination of biomacromolecules
- Characterization of dynamics and mobility, enzyme kinetics, protein folding
- Ligand binding and molecular interactions in solution
- Metabolomics – Study of metabolites & metabolic pathways in cells, tissues and body fluids
We Offer Early Drug Discovery Project Support
NMR in Drug Discovery
- Fragment based screening (FBS)
- Primary screening of mixtures and mixture deconvolution
- FBS Follow up
- Hit validation (from HTS; from literature) & binding specificity determination
- Ligand binding mode determination:
- NMR constraints determination
- NMR guided molecular modeling
- Epitope mapping of biological drugs
- Assistance in biochemical & biophysical assay design
Probing Specific Interactions Between Ligands and Macromolecules
Testing interactions between the ligand and Arg residues on the partner protein.
NMR Can Determine Binding Mode of Ligands in Solution
Binding or Bending – NMR Conformational Assay
NMR could be used as a conformational assay to distinguish between ligands that induce conformational change (functional antagonists ) and those that do not (agonists – inactive inhibitors).
Identifying Signaling-Related Dynamics by NMR
Following Chemical Reaction Kinetics
Liquids NMR
Bruker AvanceIII 500
- Open-access solution-state instrument in B622 Conte.
- Equipped with a Prodigy(r) broadband probe and a 24-position autosampler.
- Capable of detecting all the common NMR-active nucleii.
- Capable of detecting diffusion of small to medium sized molecules.
- Capable of a wide variety of multidimensional experiments.
- bruker.com
Bruker AvanceIII 400
- Open-access solution-state instrument in 075 LGRT.
- Equipped with a Prodigy(r) broadband probe and a 24-position autosampler.
- Capable of detecting all the active nuclei.
- Capable of detecting diffusion of small to medium sized molecules.
- Capable of a wide variety of multidimensional experiments.
- bruker.com
Bruker AvanceIII 600 High-Res
- Located in B342 Conte. For biomolecule study and advanced users.
- Capable of detecting 1H and 13C with 15N, 31P, and 2H decoupling.
- Equipped with CryoProbe, giving 4x better signal than a regular 600.
- Equipped with a high capacity, high throughput sample - changing robot SampleJet that has a capacity to run 480 samples which are stored in a queue for data collection at the user-defined temperature (refrigerated).
- Capable of a wide variety of multidimensional experiments.
- Equipped with limited variable temperature capability.
- bruker.com
Bruker AvanceIII 600 Solid-State
- Located in B342 Conte. For solid-state and diffusion experiments
- 1.9mm quadruple-resonance probe is capable of high-speed (42kHz) MAS and equipped with 1H, 19F, 13C and 15N channels.
- 4mm CP/MAS HX probe is capable of detecting 1H and 15N – 31P.
- 4mm CP/MAS E-Free probe is specialized for salty biological samples, with minimal radiation heating.
- Static PISEMA probe is ideal for oriented membrane peptide/protein studies.
- Diff30 probe is ideal for the study of diffusion of large aggregates and in viscous/solid media.
- Inverse HCN high-resolution probe is capable of 1H detection and 13C and 15N decoupling.
- bruker.com
Agilent 700
- Located in 082 LGRT. For biomolecule study and advanced users.
- Capable of detecting 1H and 13C with 15N and 2H decoupling.
- Equipped with Cold Probe, giving 4x better signal than a regular 700.
- Capable of a wide variety of multidimensional experiments.
- Equipped with limited variable temperature capability.
- agilent.com
Solid State NMR
AVANCE III 600
- Solid-state instrument in B342 Conte.
- Capable of detecting most NMR-active nuclei.
- Equipped with 4mm HX, 4mm E-free, 1.9mm, PISEMA, and diffusion probes.
- Capable of MAS of up to 15 kHz (4mm) and 40 kHz (1.9mm).
- Capable of a wide variety of solid-state multidimensional experiments.
- Capable of triple- and quadruple resonance experiments.
- Equipped with variable temperature capability.
Probes and Accessories
- Cryoprobes (600 MHz and 700 MHz)
- Prodigy® Cryoprobes (400 MHz and 500 MHz)
- 1.9mm solid-state probe with 1H, 19F, 13C and 15N
- 4mm CP/MAS HX solid-state probe, capable of detecting 1H and 15N – 31P
- 4mm CP/MAS E-Free solid-state probe, specialized for salty biological samples
- Diff30 probe, ideal for diffusion of polymers/assemblies
- Autosamplers enable high throughput NMR experiments
| Service Line | Campus Users - Hourly Rate |
|---|---|
| AV400 NMR (day) | $17.33 |
| AV400 NMR (night) | $8.66 |
| Agilent 700 (day) | $36 |
| Agilent 700 (night) | $18 |
| Bruker 500 (day) | $18.48 |
| Bruker 500 (night) | $9.24 |
| Bruker 600 - Solids (day) | $19.64 |
| Bruker 600 - Solids (night) | $9.82 |
| Bruker 600 - Cryoprobe (day) | $28 |
| Bruker 600 - Cryoprobe (night) | $14 |
| Hit Validation | $50/hit |
| Fragment Screening (No Spect Time) | $500/screen |
| Binding Mode Determination | $1,000/Run |
| Outside Academic Users - Hourly Rate | |
| AV400, Bruker 500 and 600 - Solids (day) | $39.27 |
| AV400, Bruker 500 and 600 - Solids (night) | $19.64 |
| Agilent 700 and Bruker 600 - Cryoprobe (day) | $63.80 |
| Agilent 700 and Bruker 600 - Cryoprobe (night) | $31.90 |
| Industrial Users - Hourly Rate | |
| AV400, Bruker 500 and 600 - Solids (day) | $173.25 |
| AV400, Bruker 500 and 600 - Solids (night) | $86.63 |
| Agilent 700 and Bruker 600 - Cryoprobe (day) | $198 |
| Agilent 700 and Bruker 600 - Cryoprobe (night) | $99 |
| Hit Validation | $220/hit |
| Fragment Screening (No Spect Time) | $5,610/screen |
| Binding Mode Determination | $5,500/run |
| Industrial Users - Unassisted - Hourly Rate | |
| AV400, Bruker 500 and 600 - Solids | $75.08 |
| Agilent 700 and Bruker 600 - Cryoprobe | $82.50 |
| All Users | |
| Nighttime usage bulk discount rate for Bruker 500 and AV400 (>400 night hours) | 50% |
| Bulk discount rate for Bruker 600 (Solids & Cryoprobe) and Agilent 700 (>800 total hours) | 50% |
| Rates are subject to change, contact facility to verify current fees. | |
| FY25 Specialized Service Center Approved Fees | |
NMR Core Facility: The facility oversees five NMR spectrometers—an Agilent 700 MHz spectrometer equipped with a cryoprobe and capable of triple resonance and gradient experiments; two new Bruker 600 MHz instruments configured to be maximally flexible to provide workhorse high-field NMR of both liquid and solid samples. Importantly, the two 600 MHz instruments can use all the same probes and so provide optimal versatility. There is at all times a high-field liquids instrument available to the user community. A sample changer enables screening of small molecule interactions with target biomacromolecules. For routine users: a new high-throughput Bruker Prodigy 500 MHz instrument and a Bruker 400 MHz, each equipped with a sample changer in combination with remote processing capabilities to allow much greater efficiencies for synthetic groups.
CORUM (access and reservations)
