Author Template for Journal Articles s18
Biomolecular ligands screening using radiation damping difference WaterLOGSYspectroscopy
Supplementary Material
Peng Sun1,2, Xianwang Jiang1,2, Bin Jiang1, Xu Zhang1*, Maili Liu1*
1. Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071
2. Graduate School of Chinese Academy of Sciences, Beijing 100049
Fig. S1 800 MHz spectra of RD-WaterLOGSY (a), PO-WaterLOGSY (b), and WaterLOGSY, all with water flip-back as read pulse, double W5 for water suppression and mixing time of 1.4 s. The sample contains 0.1 mM HSA as receptor protein, 2.0 mM Trp and 2.0 mM Glu as binding and non-binding ligands, respectively. The spectra were recorded at Bruker Avance 800 spectrometer with a cryoprobe. The number of scans, dummy scans, and the number of data points in the time domain were 32, 8, and 65536, respectively. The recovery delay D1 of 2.5 s was used for all experiment with exception of 0.0 s for the odd scans of PO-WaterLOGSY.
Pulse sequence code of radiation damping difference (RDD) WaterLOGSY on Bruker Avance spectrometer (topspin 2.0)
; RDD WaterLOGSY
; For biomolecule ligands screening at natural abundance
; Written by Peng Sun 2011/10/11
; See footnotes
;avance-version (07/01/22)
;1D sequence
;$CLASS=HighRes
;$DIM=1D
;$TYPE=
;$SUBTYPE=
;$COMMENT=
#include<Avance.incl>
#include<Grad.incl>
#include<Delay.incl>
"p2=p1*2"
"DELTA1=d19-p27*0.174/3.1416"
"DELTA2=d19-p27*0.412/3.1416"
"DELTA3=d19-p27*0.826/3.1416"
"DELTA4=d19-p27*1.556/3.1416"
"DELTA5=d19-p27*2.982/3.1416"
"DELTA6=d8-d16*2-p17-20u"
1 ze
2 30m
20u
d1 pl1:f1
50u UNBLKGRAD
p2 ph1
vd
p17:gp3
d16 gron0
6u ivd
vd
DELTA6
10u groff
d16
(p11:sp1 ph6:r):f1
4u pl1:f1
p1 ph2
50u pl18:f1
p16:gp1
d16
p27*0.087 ph4
DELTA1
DELTA2
p27*0.206 ph4
DELTA2
DELTA3
p27*0.413 ph4
DELTA3
DELTA4
p27*0.778 ph4
DELTA4
DELTA5
p27*1.491 ph4
DELTA5
DELTA5
p27*1.491 ph5
DELTA5
DELTA4
p27*0.778 ph5
DELTA4
DELTA3
p27*0.413 ph5
DELTA3
DELTA2
p27*0.206 ph5
DELTA2
DELTA1
p27*0.087 ph5
50u
p16:gp1
d16
4u
p16:gp2
d16
p27*0.087 ph4
DELTA1
DELTA2
p27*0.206 ph4
DELTA2
DELTA3
p27*0.413 ph4
DELTA3
DELTA4
p27*0.778 ph4
DELTA4
DELTA5
p27*1.491 ph4
DELTA5
DELTA5
p27*1.491 ph5
DELTA5
DELTA4
p27*0.778 ph5
DELTA4
DELTA3
p27*0.413 ph5
DELTA3
DELTA2
p27*0.206 ph5
DELTA2
DELTA1
p27*0.087 ph5
p16:gp2
d16
4u BLKGRAD
go=2 ph31
30m mc #0 to 2 F0(zd)
exit
ph1=0
ph2=0 0 2 2
ph4=0
ph5=2
ph6=0 2 2 0
ph31=0 2 2 0
;------NOTES------
;NS=4*n
;DS≥8
; 1H pulses
;p1: 90 degree high power 1H pulse @pl1
;p27: 90 degree high power1H pulse @pl18
;p11: 90 degree 1H shape pulse
;pl1: power level for 1H 90 degree
;pl18: power level for 1H 90 degree for WATERGATE W5;
;sp11: power level for p11
; delay
;d8: mixing time [1-2.5s]
;d16: delay for homospoil/gradient recovery.
;d19: delay for binomial water suppression
; d19 = (1/(2*d)), d = distance of next null (in Hz)
;vd: variable delay for the control of radiation damping, taken from vd-list user defined.[4u, 12ms].
; gradients
;p16: 1000u
;p30: 3000u
;for z-only gradients:
;gpz1: 34%
;gpz2: 22%
;gpz3: 75%
;gpz4: 0.1%
;use gradient files:
;gpnam1: SINE.100
;gpnam2: SINE.100
;gpnam3: SINE.100
2