5KPH
Solution NMR Structure of Denovo Beta Sheet Design Protein, Northeast Structural Genomics Consortium (NESG) Target OR485
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
2 | 2D 1H-13C HSQC aliphatic | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
3 | 2D 1H-13C HSQC aromatic | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
4 | 3D HNCACB | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
5 | 3D HN(COCA)CB | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
6 | 3D SIMUTANEOUS 13C-AROMATIC, 13-CALIPHATIC,15N EDITED 1H-1H NOESY | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
7 | 3D 13C-AROMATIC NOESY | 0.80 mM [U-99% 13C; U-99% 15N] OR485 | 90% H2O/10% D2O | 100 mM | 7.5 | 1 atm | 298 | Bruker AVANCE 800 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 800 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
simulated annealing, distance geometry, molecular dynamics | CNS |
NMR Ensemble Information | |
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Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
2 | structure calculation | CYANA | Guntert, Mumenthaler and Wuthrich | |
3 | chemical shift assignment | AutoAssign | Zimmerman, Moseley, Kulikowski and Montelione | |
4 | peak picking | XEASY | Bartels et al. | |
5 | refinement | AutoStructure | Huang, Tejero, Powers and Montelione | |
6 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax |