2MLR
Membrane Bilayer complex with Matrix Metalloproteinase-12 at its Alpha-face
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-15N HSQC | 0.5 mM [U-100% 13C; U-100% 15N] Matrix Metalloproteinase-12 | 90% H2O/10% D2O | and 20uM ZnCl2 | 6.6 | 300 | ||
| 2 | 2D 1H-13C HSQC | 0.5 mM [U-100% 13C; U-100% 15N] Matrix Metalloproteinase-12 | 90% H2O/10% D2O | and 20uM ZnCl2 | 6.6 | 300 | ||
| 3 | NMR relaxation experiments | 80 mM na DMPC/DHPC(1:2) | 20mM Tris | 20mM Tris | 7.0 | 300 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE II | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| molecular dynamics | Temperature equilibration(NVT) for 200ps and NPT(pressure) equilibration for 1ns followed by production MD 15ns. | Sparky |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 14 |
| Conformers Submitted Total Number | 14 |
| Representative Model | 1 (lowest energy) |
| Additional NMR Experimental Information | |
|---|---|
| Details | NMR relaxation experiments(PRE based) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | Sparky | Goddard | |
| 2 | refinement | GROMACS | BERENDSEN | |
