1ZSG
beta PIX-SH3 complexed with an atypical peptide from alpha-PAK
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 15N labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 | |
2 | 3D_13C-separated_NOESY | 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 | |
3 | 13C,15N-filtered, 13C-separated NOESY | 1mM 15N,13C labelled PIX-SH3 complexed with 1.2 mM peptide in 20 mM Na2HPO4/NaH2PO4, pH 7.3, 100mM Na2SO4, 0.05% NaN3, 90% H2O, 10% D2O | 90% H2O/10% D2O | 100 mM Na2SO4 | 7.3 | 1 atm | 298 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DRX | 600 |
2 | Bruker | DRX | 800 |
NMR Refinement | ||
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Method | Details | Software |
simluated annealing with torsion angle dynamics followed by Cartesian dynamics cooling | Total of 1788 unambiguous and 761 ambiguous NOE derieved distance restraints, 33 dihedral angle restraints. | XwinNMR |
NMR Ensemble Information | |
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Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 100 |
Conformers Submitted Total Number | 30 |
Representative Model | 1 (closest to the average) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | collection | XwinNMR | 2.6 | Bruker |
2 | processing | Azara | 2.7 | Boucher |
3 | data analysis | ANSIG | 3.3 | Kraulis |
4 | structure solution | ARIA | 1.2 | Linge & Nilges |
5 | structure solution | CNS | 1.1 | Brunger et al |
6 | refinement | CNS | 1.1 | Brunger et al |