Mass: 18.015 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Sample state
Spectrometer-ID
Type
1
1
1
isotropic
1
2D 1H-1H NOESY
1
2
1
isotropic
1
2D 1H-1H TOCSY
1
3
1
isotropic
1
2D DQF-COSY
2
4
1
isotropic
2
2D 1H-1H NOESY
2
5
1
isotropic
2
2D DQF-COSY
1
6
1
isotropic
2
diffusion
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Sample preparation
Details
Type: solution Contents: 20 mM no cytotoxin-1, 50 mM no potassium chloride, 90 % no H2O, 10 % 99.9% D2O, 1 ug/mL no HCl, 90% H2O/10% D2O Details: 20 mM cytotoxin, 50 mM KCl / Label: H2O / Solvent system: 90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
20mM
cytotoxin-1
no
1
50mM
potassiumchloride
no
1
90 %
H2O
no
1
10 %
D2O
99.9%
1
1ug/mL
HCl
no
1
Sample conditions
Ionic strength: 50 mM mM / Ionic strength err: 0.5 / PH err: 0.1 / Pressure: 1 bar / Pressure err: 0.01 / Temperature: 323 K / Temperature err: 1
Conditions-ID
Details
Label
pH
1
toxininH2O
conditions_1
6.0
2
toxininD2O
conditions_2
6.0pD
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DRX
Bruker
DRX
500
1
Varian UNITY
Varian
UNITY
600
2
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
3.1.A
BRUKER
processing
CYANA
1.0.6
Guntert, MumenthalerandWuthrich
structurecalculation
XEASY
1.2.11
Bartelsetal.
chemicalshiftassignment
ACME
2001.085.20.47
Delaglio, ZhengrongandBax
peakpicking
NMRPipe
April12, 2001
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
dataanalysis
Refinement
Method: torsion angle dynamics / Software ordinal: 2 Details: the structures are based on total of 1236 restraints
NMR representative
Selection criteria: fewest violations
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 200 / Conformers submitted total number: 20
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