2JON
Solution structure of the C-terminal domain Ole e 9
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-1H COSY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
2 | 2D 1H-1H TOCSY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
3 | 2D 1H-1H NOESY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
4 | 2D 1H-1H COSY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 298 | |
5 | 2D 1H-1H TOCSY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 298 | |
6 | 2D 1H-1H NOESY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 298 | |
7 | 2D 1H-1H COSY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 283 | |
8 | 2D 1H-1H TOCSY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 283 | |
9 | 2D 1H-1H NOESY | 0.7 mM CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 283 | |
10 | 2D 1H-1H COSY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 283 | |
11 | 2D 1H-1H TOCSY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 283 | |
12 | 2D 1H-1H NOESY | 0.7 mM CtD-Ole e 9 | 100% D2O | 0 | 6 | ambient | 283 | |
13 | 2D 1H-15N HSQC | 0.7 mM [U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
14 | 2D 1H-13C HSQC | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
15 | 3D CBCA(CO)NH | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
16 | 3D HN(CO)CA | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
17 | 3D HCCH-TOCSY | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
18 | 3D 1H-13C NOESY | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
19 | 3D HNHA | 0.7 mM [U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
20 | 3D 1H-15N NOESY | 0.7 mM [U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
21 | 3D CBCANH | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
22 | 3D HNCA | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 | |
23 | 3D HACANH | 0.7 mM [U-13C; U-15N] CtD-Ole e 9 | 90% H2O/10% D2O | 0 | 6 | ambient | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 800 |
2 | Bruker | AVANCE | 600 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
molecular dynamics | XwinNMR |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | collection | XwinNMR | Bruker Biospin | |
2 | processing | XwinNMR | Bruker Biospin | |
3 | collection | TopSpin | Bruker Biospin | |
4 | processing | TopSpin | Bruker Biospin | |
5 | chemical shift calculation | Sparky | Goddard | |
6 | data analysis | Sparky | Goddard | |
7 | peak picking | Sparky | Goddard | |
8 | chemical shift assignment | MARS | Jung | |
9 | data analysis | MARS | Jung | |
10 | data analysis | CYANA | Guntert, Mumenthaler and Wuthrich | |
11 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
12 | structures drawing | MOLMOL | Koradi, Billeter and Wuthrich | |
13 | structure analysis | MOLMOL | Koradi, Billeter and Wuthrich | |
14 | structure analysis | Procheck | 4.3.3 | Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, and Moss |
15 | noe assigment | CANDID | Herrmann, Guntert and Wuthrich | |
16 | dihedral angle prediction | PREDITOR | (PREDITOR) Berjanskii, Neal and Wishart | |
17 | refinement | CYANA | Guntert, Mumenthaler and Wuthrich |