SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-13C HSQC 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
2 2D 1H-15N HSQC 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
3 3D 1H-13C NOESY 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
4 3D 1H-15N NOESY 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
5 3D HNCACB 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
13 3D CBCA(CO)NH 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
12 3D C(CO)NH 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
11 3D H(CCO)NH 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
10 3D HNCA 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
9 3D HNCO 610 uM [U-13C; U-15N] Staphylokinase THR174, 50 mM sodium phosphate, 100 mM sodium chloride, 1 mM DTT, 0.5 mM EDTA, 0.04 % w/v sodium azide, 90% H2O/10% D2O 50 mM sodium phosphate 100 mM NaCl 90% H2O/10% D2O 6.7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE NEO 700
NMR Refinement
Method Details Software
simulated annealing ? 5
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 20
Conformers Submitted Total Number 20
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? ARTINA Klukowski, P., Riek, R. and Guntert, P.
2 collection ? TopSpin Bruker Biospin
3 data analysis ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
4 peak picking ? ARTINA Klukowski, P., Riek, R. and Guntert, P.
5 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
6 structure calculation ? ARTINA Klukowski, P., Riek, R. and Guntert, P.
7 chemical shift assignment ? I-PINE Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley
8 processing ? TopSpin Bruker Biospin
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