SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D_13C-separated_NOESY 0.8 mM Ste50 SAM U-15N,13C, 20 mM sodium phosphate buffer, pH 7.8, 150 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O 150 mM NaCl 90% H2O/10% D2O 7.8 1 293
2 3D_15N-separated_NOESY 0.8 mM Ste50 SAM U-15N,13C, 20 mM sodium phosphate buffer, pH 7.8, 150 mM sodium chloride, 0.02 % sodium azide, 90% H2O, 10% D2O 150 mM NaCl 90% H2O/10% D2O 7.8 1 293
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing Experimental observations: 615 intermolecular NOE distance restraints, 328 short range NOE distance restraints, 163 medium range NOE distance restraints, 149 long range NOE restraints, 42 pairs of hydrogen bond distance restraints and 69 pairs of phi/psi dihedral angle restraints. An initial ensemble of 500 structures were calculated with CYANA 2.0. The top 25 structures with minimum restraint violations were refined in water using XPLOR-NIH and a protocol by C. Spronk. All 25 water refined structures had no NOE violations > 0.5 A and no dihedral violations > 5 degrees. For residues 35-100, the backbone RMSD of the ensemble is 0.75 +/- 0.14 A. Residues 28-32 and 101-107 are disordered. 1
NMR Ensemble Information
Conformer Selection Criteria ?
Conformers Calculated Total Number ?
Conformers Submitted Total Number 1
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 processing . NMRPipe Delagio
2 data analysis 5.2 NMRView Johnson
3 structure solution 2.0 CYANA Guntert
4 refinement 2.9.9 XPLOR-NIH ?
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