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Methyl ¹H triple quantum CPMG with gradients

Module name​

"cpmg_ch3_1h_tq_diff"

Description​

Measures methyl proton chemical exchange recorded on site-specifically 13CH3-labeled proteins in a highly deuterated background. The experiment is specifically designed for measuring translational diffusion constants of invisible states using a pulsed-field gradient approach that exploits methyl 1H triple-quantum coherences. Note that the diffusion constants are given in μm²/s. Magnetization is initially anti-phase and is read out as anti-phase. The calculation uses a simplified scheme that includes only (6n)×(6n) basis set, two-spin matrix, where n is the number of states:

{ 2HTQxCz(a), 2HTQyCz(a), 2HzCz(a), HTQx(a), HTQy(a), Hz(a), 2HTQxCz(b), 2HTQyCz(b), 2HzCz(b), HTQx(b), HTQy(b), Hz(b), ... }

Reference​

  • T. Yuwen, A. Sekhar, A.J. Baldwin, P. Vallurupalli, and L.E. Kay. Angew. Chem. Int. Ed. (2018) 57, 16777-16780

Example​

An example use of the module is given here.

Sample configuration file​

experiment.toml
## This is a sample configuration file for the module 'cpmg_ch3_1h_tq_diff'

[experiment]

## Name of the chemex module corresponding to the experiment
name = "cpmg_ch3_1h_tq_diff"

## CPMG relaxation delay, in seconds
time_t2 = 0.04

## Position of the 1H carrier during the CPMG period, in ppm
carrier = 0.5

## 1H 90 degree pulse width of CPMG pulses, in seconds
pw90 = 12.0e-6

## Duration of the encode/decode gradient, in seconds
delta = 1.0e-3

## Dephaing gradient strength, in T/m
gradient = 30.0e-2

## Gradient recovery delay, in seconds [optional, default: 500e-6]
# tau = 500.0e-6

## Performs CPMG using 90-180-90 composite pulses [optional, default: true]
# comp180_flg = true

## Enters the CPMG period with equal amount of initial IP and
## AP TQ magnetizations [optional, default: false]
# ipap_flg = false

## State of the observed resonance [optional, default: "a"]
# observed_state = "a"

[conditions]

## 1H Larmor frequency, in MHz
h_larmor_frq = 800.0

## Sample temperature, in Celsius [optional, depending on the kinetic model]
# temperature = 25.0

## Protein concentration, in M [optional, depending on the kinetic model]
# p_total = 500.0e-6

## Ligand concentration, in M [optional, depending on the kinetic model]
# l_total = 50.0e-6

[data]

## Option defining how intensity uncertainties are estimated.
## "file": uncertainties are taken from the profile files
## "duplicates": uncertainties are calculated from the duplicate points
## [optional, default: "file"]
# error = "file"

## Directory containing the profiles [optional, default: "./"]
# path = "./"

  ## List of the profile names and their associated filenames.
  ## The name of the spin systems should follow the Sparky-NMR
  ## conventions.
  [data.profiles]
  L3HD1-CD1  = "L3CD1-QD1.out"
  L3HD2-CD2  = "L3CD2-QD2.out"
  I12HD1-CD1 = "I12CD1-QD1.out"
  V25HG1-CG1 = "V25CG1-QG1.out"
  V25HG2-CG2 = "V25CG2-QG2.out"
  M36HE-CE   = "M36CE-QE.out"