2LQ4
Structural Characterization of an LPA1 Second Extracellular Loop Mimetic with a Self-Assembling Coiled-Coil Folding Constraint
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 | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
2 | 3D HNCA | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
3 | 3D HNCO | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
4 | 3D HNCACB | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
5 | 3D HN(CO)CA | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
6 | 3D H(CCO)NH | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
7 | 3D HCCH-TOCSY | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
8 | 3D 1H-15N NOESY | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 | |
9 | 3D 1H-13C NOESY | 1 mM [U-100% 13C; U-100% 15N] 21P4 | 90% H2O/10% D2O | 50 | 6 | ambient | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | INOVA | 500 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | CNS |
NMR Ensemble Information | |
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Conformer Selection Criteria | all calculated structures submitted |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 36 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | geometry optimization | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
2 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read |