2JZZ
Solid-State NMR Structure of Microcrystalline Ubiquitin
SOLID-STATE NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 13C-13C Proton Driven Spin-Diffusion | 5.5 mg/mL [U-99% 13C; U-98% 15N] Ubiquitin, 20 mM ammonium acetate, 20 mM citric acid, 60 v/v 2-methyl-2,4-pentandiol, 0.05 % sodium azide | 100 % H2O | ambient | 270 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | OPALp, Luginbuhl, P. et al., J. Biomol. NMR 1996,8,(2),136-146; Konradi, R. et al., Comput. Phys. Commun. 2000, 124, 139-147. | ATNOS/CANDID |
| 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) |
| Additional NMR Experimental Information | |
|---|---|
| Details | Proton Driven Spin-Diffusion experiments were carried out using a triple 2.5-mm Chemagnetics/Varian T3 probe at a static magnetic field of 14.09 T. Three 2D 13C-13C correlation spectra have been recorded with 100, 250 and 400 ms mixing time at 12 kHz magic angle spinning (MAS) and a sample temperature of 269 K. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | ATNOS/CANDID | Herrmann, Guntert and Wuthrich | |
| 2 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 3 | refinement | OPALp | Luginbuhl, Guntert, Billeter and Wuthrich | |
