SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
22D 1H-13C HSQC20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
33D CBCA(CO)NH20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
43D HNCO20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
53D HNCA20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
63D HBHA(CO)NH20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
73D HCCH-TOCSY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
83D-15N-NOESY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
93D-13C-NOESY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
103D -13C-aromatic-NOESY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
113D HCCH-TOCSY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
1213C/15N-filtered/edited NOESY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
133D aro 1H-13C NOESY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
143D-aromatic 1H-13C-TOCSY20 mM sodium phosphate, 200 mM sodium chloride, 2 mM DTT, 1 mM TCEP, 0.5 mM PMSF, 1 mM Benzamidine90% H2O/10% D2O2007.4ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE800
2VarianINOVA500
NMR Refinement
MethodDetailsSoftware
molecular dynamicsABACUS
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentABACUS(ABACUS)-Grishaev
2structure solutionCYANAGuntert, Mumenthaler and Wuthrich
3processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4peak pickingSparkyGoddard
5refinementCNSBrunger, Adams, Clore, Gros, Nilges and Read