SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
22D 1H-13C HSQC~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
32D 1H-13C HSQC aliphatic~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
42D 1H-13C HSQC aromatic~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
52D 1H-1H TOCSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
62D 1H-1H COSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
73D CBCA(CO)NH~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
83D HNCA~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
93D HNCACB~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
103D HBHA(CBCACO)NH~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
113D 1H HCCH-TOCSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
123D 13C-detected HCC-TOCSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
132D 1H-15N TROSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
143D 1H-15N NOESY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
153D 1H-15N TOCSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
163D 1H-13C NOESY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
173D 1H-13C NOESY aliphatic~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
183D 1H-13C NOESY aromatic~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
192D 13C-1H TROSY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
203D 13C/15N half-filtered 15N-edited NOESY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
213D 13C/15N half-filtered 13C-edited NOESY~0.5 mM [U-98% 13C; U-98% 15N] human cBAK, ~0.5 mM human BID BH3 SAHB90% H2O/10% D2O06.8ambient300
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
2BrukerAVANCE800
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, simulated annealing, molecular dynamicsTopSpin
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingTopSpinBruker Biospin
2chemical shift assignmentTopSpinBruker Biospin
3structure solutionTopSpinBruker Biospin
4processingTopSpinKeller and Wuthrich
5chemical shift assignmentTopSpinKeller and Wuthrich
6structure solutionTopSpinKeller and Wuthrich
7processingTopSpinGuntert, Mumenthaler and Wuthrich
8chemical shift assignmentTopSpinGuntert, Mumenthaler and Wuthrich
9structure solutionTopSpinGuntert, Mumenthaler and Wuthrich
10refinementCYANAGuntert, Mumenthaler and Wuthrich