2KSL
Structure of the insecticidal toxin TaITX-1
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D CBCA(CO)NH | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
2 | 3D HNCACB | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
3 | 3D HNCO | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
4 | 3D 1H-15N NOESY | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
5 | 4D HCC(CO)NH | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
6 | 2D 1H-15N HSQC | 150 uM [U-100% 13C; U-100% 15N] Ta1a-1 | 95% H2O/5% D2O | 1 | 4.4 | AMBIENT | 298 | |
7 | 3D 1H-13C NOESY | 150 uM [U-100% 13C; U-100% 15N] Ta1a-2 | 100% D2O | 1 | 4.4 | AMBIENT | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 900 |
NMR Refinement | ||
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Method | Details | Software |
torsion angle dynamics | CYANA |
NMR Ensemble Information | |
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Conformer Selection Criteria | BEST MOLPROBITY SCORE |
Conformers Calculated Total Number | 200 |
Conformers Submitted Total Number | 25 |
Representative Model | 1 (best molprobity score) |
Additional NMR Experimental Information | |
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Details | Mixing times were 200 ms (3D NOESY) and 12 ms (4D HCC(CO)NH). |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | noesy assignment | CYANA | 2.1 | P.GUNTERT ET AL. |
2 | structure solution | CYANA | 2.1 | P.GUNTERT ET AL. |
3 | refinement | CYANA | 2.1 | P.GUNTERT ET AL. |