SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O 200 90% H2O/10% D2O 7 1 298
2 2D 1H-13C HSQC 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O 200 90% H2O/10% D2O 7 1 298
3 2D 1H-1H TOCSY 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O 200 90% H2O/10% D2O 7 1 298
4 2D DQF-COSY 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O 200 90% H2O/10% D2O 7 1 298
5 2D 1H-15N HSQC 1000 uM Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (PIN1) WW Domain bound to epistatic LYR-tide, 2000 uM LYR-tide LYRpSPPLP, 100 mM sodium chloride, 50 mM sodium phosphate, 10 % [U-99% 2H] D2O, 90% H2O/10% D2O 200 90% H2O/10% D2O 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 600
NMR Refinement
Method Details Software
simulated annealing ? 5
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 25
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 peak picking 3.2.10 CcpNmr Analysis Skinner, S.P., Fogh, R.H., Boucher, W., Ragan, T.J., Mureddu, L.G., and Vuister, G.W
2 collection 3.1 TopSpin Bruker Biospin
4 chemical shift assignment 3.2.10 CcpNmr Analysis Skinner, S.P., Fogh, R.H., Boucher, W., Ragan, T.J., Mureddu, L.G., and Vuister, G.W
5 structure calculation ? ARIA Linge, O'Donoghue and Nilges
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