2N64
NMR Structure of the C-terminal Coiled-Coil Domain of CIN85
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N TROSY-HSQC | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 2 | 2D 1H-13C HSQC aliphatic | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 3 | 3D HNCACB | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 4 | 3D HNCO | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 5 | 3D HN(CA)CO | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 6 | 3D 1H-15N NOESY | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| 7 | 3D 1H-13C NOESY aliphatic | 1-3 mM [U-13C; U-15N; U-2H] CIN85 CC-domain, 1-3 mM [U-2H] CIN85 CC-domain | 95% H2O/5% D2O | 6.9 | ambient | 305 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | posterior sampling using Markov chain Monte Carlo (replica exchange simulation) | CARA |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | every 84th structure after convergence |
| Conformers Calculated Total Number | 2440 |
| Conformers Submitted Total Number | 30 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | CARA | 1.8.4 | Keller and Wuthrich |
| 2 | peak picking | CARA | 1.8.4 | Keller and Wuthrich |
| 3 | refinement | ISD_(Inferential_structure_determination) | Rieping, Habeck, and Nilges | |
