1F43
SOLUTION STRUCTURE OF THE MATA1 HOMEODOMAIN
SOLUTION NMR
NMR Experiment | ||||||||
---|---|---|---|---|---|---|---|---|
Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 1.5 mM MATa1 (66-126) U-15N 25 mM deuterated acetate, pH 4.5, 100 mM KCl, 0.01% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM KCl | 4.5 | ambient | 298 | |
2 | HNHA | 1.5 mM MATa1 (66-126) U-15N 25 mM deuterated acetate, pH 4.5, 100 mM KCl, 0.01% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM KCl | 4.5 | ambient | 298 | |
3 | HNCA-J | 1.5 mM MATa1(66-126) U-15N,13C 25 mM deuterated acetate, pH 4.5, 100 mM KCl, 0.01% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM KCl | 4.5 | ambient | 298 | |
4 | 2D NOESY | 1.5 mM MATa1 (66-126) 25 mM deuterated acetate, pH 4.5, 100 mM KCl, 0.01% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM KCl | 4.5 | ambient | 298 | |
5 | DQF-COSY | 1.5 mM MATa1 (66-126) 25 mM deuterated acetate, pH 4.5, 100 mM KCl, 0.01% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM KCl | 4.5 | ambient | 298 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | AVANCE | 600 |
2 | Bruker | AVANCE | 500 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
distance geometry and simulated annealing | The structure is based on a total of 1178 NOE-derived distance constraints, 38 dihedral angle constraints, and 42 hydrogen bond restraints. | XwinNMR |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | target function |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 20 |
Representative Model | 17 (closest to the average) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | collection | XwinNMR | 2.3 | Bruker Instruments |
2 | data analysis | Felix | 970 | Molecular Simulations, Inc. |
3 | processing | Felix | 970 | Molecular Simulations, Inc. |
4 | refinement | X-PLOR | 3.851 | A. Brunger |