1Q80
Solution structure and dynamics of Nereis sarcoplasmic calcium binding protein
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 3D_15N-separated_NOESY | 1mM NSCP U-15N; 50mM Tris buffer, pH 6.5; 5mM CaCl2; 95% H2O, 5% D2O | 95% H2O/5% D2O | 5mM CaCl2 | 6.5 | ambient | 308 | |
2 | 2D NOESY | 1mM NSCP U-15N; 50mM Tris buffer, pH 6.5; 5mM CaCl2; 95% H2O, 5% D2O | 95% H2O/5% D2O | 5mM CaCl2 | 6.5 | ambient | 308 | |
3 | HMQCJ | 1mM NSCP U-15N; 50mM Tris buffer, pH 6.5; 5mM CaCl2; 95% H2O, 5% D2O | 95% H2O/5% D2O | 5mM CaCl2 | 6.5 | ambient | 308 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | UNITY | 500 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry, simulated annealing | The structure calculation used 1859 NOE restraints, 188 hydrogen bond restraints and 262 dihedral angle restraints | DGII |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the least restraint violations |
Conformers Calculated Total Number | 17 |
Conformers Submitted Total Number | 17 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | structure solution | DGII | 2 | Accelrys |
2 | data analysis | Felix | I2000 | Accelrys |
3 | structure solution | Discover | 3 | Accelrys |
4 | refinement | Discover | 3 | Accelrys |