SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D_13C-F1_HALF_FILTERED_F2_EDIT 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
2 2D 1H-15N HSQC 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
3 2D 1H-13C HSQC 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
4 3D CBCA(CO)NH 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
5 3D HNCO 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
6 3D CBCA(CO)NH 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
7 3D HCCH-TOCSY 1MM MDVL1 PDZ DOMAIN U-15N,13C, 10 MM SUZ, 100MM PHOSPHATE BUFFER PH 7.5, 90% H2O, 10% D2O 100 90% H2O/10% D2O 7.5 AMBIENT 293
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing, HADDOCK NOE distance violation (<0.5A) 1
NMR Ensemble Information
Conformer Selection Criteria LOWEST ENERGY CONFORMATION
Conformers Calculated Total Number 2000
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution 1.2 HADDOCK Brunger, Adams, Clore, Gros, Nilges and Read
2 structure solution 1.2 HADDOCK Dominguez, Boelens, Bonvin
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4 chemical shift assignment 3.1 SPAKY Goddard
5 refinement 1.2 HADDOCK Dominguez, Boelens, Bonvin
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