5U9R
Ocellatin-LB2, solution structure in TFE by NMR spectroscopy
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-1H TOCSY | 2.0 mM Ocellatin-LB1, 1 mM DSS, 20 mM potassium phosphate, 60 % d2 TFE, 40 % H2O | trifluoroethanol/water | NULL | 7 | AMBIENT | 293.15 | Bruker AvanceIII 600 |
2 | 2D 1H-1H NOESY | 2.0 mM Ocellatin-LB1, 1 mM DSS, 20 mM potassium phosphate, 60 % d2 TFE, 40 % H2O | trifluoroethanol/water | NULL | 7 | AMBIENT | 293.15 | Bruker AvanceIII 600 |
3 | 2D 1H-15N HSQC | 2.0 mM Ocellatin-LB1, 1 mM DSS, 20 mM potassium phosphate, 60 % d2 TFE, 40 % H2O | trifluoroethanol/water | NULL | 7 | AMBIENT | 293.15 | Bruker AvanceIII 600 |
4 | 2D 1H-13C HSQC | 2.0 mM Ocellatin-LB1, 1 mM DSS, 20 mM potassium phosphate, 60 % d2 TFE, 40 % H2O | trifluoroethanol/water | NULL | 7 | AMBIENT | 293.15 | Bruker AvanceIII 600 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AvanceIII | 600 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | X-PLOR_NIH 2.27 |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 10 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | chemical shift assignment | NMRView | Johnson, One Moon Scientific | |
2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
3 | collection | xwinnmr | Bruker Biospin | |
4 | data analysis | Molmol | Koradi, Billeter and Wuthrich | |
5 | data analysis | Procheck | Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton | |
6 | refinement | X-PLOR_NIH 2.27 | Schwieters, Kuszewski, Tjandra and Clore | |
7 | structure calculation | X-PLOR_NIH 2.27 | Schwieters, Kuszewski, Tjandra and Clore |