Transverse optimization of spin relaxation in NMR
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This document discusses techniques for optimizing NMR experiments, including TROSY and methods that take advantage of favorable relaxation properties. It describes how differential relaxation of spin states can be used to improve resolution and sensitivity. Specific experiments mentioned include TROSY, ZQ-TROSY, CoCaIn for measuring RDCs, and using polychromatic pulses for polarization transfer in large molecules.
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Transverse optimization of spin relaxation in NMR
- 1. Spin-state diagramm and I / S correlation spectrum of a spin ½ IS spin system T ransverse R elaxation O ptimized S pectroscop Y ( TROSY )
- 2. T ransverse R elaxation O ptimized S pectroscop Y ( TROSY ) Prof. K. Pervushin, BioNMR group , LPC, D-CHAB, ETH Zürich
- 3. An overview
- 4. Chemical shift correlations in protein backbone spin systems using TROSY: 120 kDa Aldolase
- 5. Spin-state diagramm and I / S correlation spectrum of a spin ½ IS spin system
- 7. Evolution of density operator for static molecule
- 8. Hamiltonian representation as product of spherical harmonics and irreducible tensors of 2 nd rank
- 10. Evolution of an ensemble of spins
- 11. Spin relaxation
- 12. DD/DD interference –reducing relaxation
- 13. DD/DD interference –enhancing relaxation
- 14. Chemical Shift Anisotropy (CSA) relaxation H DD (I,S) = I S h/r 3 [ 2IzSz – IxSx IySy ] H CS (I) = I [ 1 IzHz + 2 (IxHx + IyHy)] H CS (I) = 1/3 I [( 1 + 2 2 ) H*I + ( 1 - 2 ) ( 2IzHz IxHx IyHy )]
- 15. DD/CSA interference –enhancing relaxation
- 16. DD/CSA interference –reducing relaxation
- 17. CSA/CSA interference –enhancing relaxation
- 18. CSA/CSA interference –reducing relaxation
- 19. TROSY effect as function of B 0
- 21. Spin-state diagramm and I / S correlation spectrum of a spin ½ IS spin system
- 22. Spin-state diagramm and I / S correlation spectrum of a spin ½ IS spin system
- 23. Fundamental bounds associated with polarization/coherence transfer imposed by qunatum spin dynamics C 1. Maximum transfer bound, U 2. Minimal spin-evolution time required for the transfer, min 3. Suppression of spurious transfers, Q 4. Combined use of more source operators, C 5. Complexity of pulse sequence
- 24. Computer-based design of NMR (near) optimal experiments … …
- 25. Computer-based design of NMR (near) optimal experiments
- 26. Use of MD simulations in the space of pulse sequence variables for constructing of optimal NMR experiments
- 27. Statistics of computer-based design of Methyl TROSY experiments = 1/J
- 28. Complexity versus efficiency of NMR experiments = 1/J … … n
- 29. TROSY (ST2-PT) of Pervushin et al. is theoretically optimal (!!!) = 1/J (minimal) b/bmax=100% n =2 Source: 1 H+ 15 N No spurious transfers
- 30. TROSY of Kay et al. is theoretically optimal = 1/J (minimal) b/bmax=100% n =2 Source: 1 H+ 15 N No spurious transfers
- 31. ZQ-TROSY of Pervushin et al. is theoretically optimal = 0.5/J (minimal) b/bmax=100% n =1 Source: 1 H+ 15 N No spurious transfers
- 32. 1 H- 15 N RDCs measurements with COCAIN TROSY
- 33. Time-, magnetization source- and transfer efficiency-optimal CoCaIn experiment: theoretically optimal pulse sequence I z S 1/2 I ( E + 2 S z ) = 1/2 I I z S 1/2 I ( E 2 S z ) = 1/2 I = 0.5/J (minimal) b/bmax=100% n =1 Source: 1 H+ 15 N No spurious transfers
- 34. Time-, magnetization source- and transfer efficiency-optimal CoCaIn experiment: Spectra
- 35. RDCs in methyl groups 13 C + 1 H x -> 1 H 1 H
- 36. Construction of optimal NMR experiments
- 37. Measurements of 1 H- 1 H RDCs in methyl groups
- 39. The primate erythrocyte/immune complex clearing mechanism
- 40. Human complement receptor type 1 (CR1)
- 41. INEPT-based HSQC of 220 kDa CR1/C3b complex 2 ( 1 H) [ppm] 1 ( 15 N) [ppm]
- 42. Differential driving of the manifolds I and I by selective rf-pulse I z = I z + I z -> I z I z = 2 I z S z I i = I i (1/2 E + S z ) I i = I i (1/2 E S z ) I z I z
- 43. Excitation profile of polychomatic pulse
- 44. Polychomatic pulse wave-form and spin trajectory
- 45. Polarization transfer using polychromatic irradiation 2 ( 1 H) [ppm] 1 ( 15 N) [ppm] CRINEPT POLY-C
- 46. PC-SPI spectra of free CR1 and CR1/C3b complex
- 47. CR1/C3b complex CR1 22 kDa CR1/C3b complex 220 kDa