SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
2 2D 1H-13C HSQC 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
3 3D CBCA(CO)NH 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
4 3D HNCACB 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
5 3D HNCA 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
6 3D HNCO 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
7 3D HN(CA)CO 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
8 3D HBHA(CO)NH 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
9 HCCH-TOCSY 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
10 3D HCCH-COSY 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
11 15N-resolved [1H, 1H]-NOESY 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
12 3D 13Cali-resolved [1H, 1H]-NOESY 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
13 3D 13Caro-resolved [1H, 1H]-NOESY 0.5 mM [U-98% 13C; U-98% 15N] SET-9/26 PHD finger, 2.5 mM H3K4me3 (Lys4 is tri-methylated), 1 mM TCEP.HCL, 50 mM sodium chloride, 10 mM sodium phosphate, 95% H2O/5% D2O 0.08 95% H2O/5% D2O 7.2 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III 800
NMR Refinement
Method Details Software
simulated annealing ? 5
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 400
Conformers Submitted Total Number 4
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 3.7 TopSpin Bruker Biospin
2 chemical shift assignment 1.5.5 CARA Keller and Wuthrich
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7 structure calculation 3.98 CYANA Guntert, Mumenthaler and Wuthrich
4 structure calculation ? HADDOCK Bonvin
5 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
6 peak picking ? UNIO Torsten Herrmann
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