2MUN

Solution structure of mu-SLPTX3-Ssm6a


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
23D HBHA(CO)NH300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
33D CBCA(CO)NH300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
43D HNCO300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
53D 1H-15N NOESY300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
63D 1H-13C NOESY aliphatic300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
73D 1H-13C NOESY aromatic300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
83D 1H-15N TOCSY300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
92D 1H-13C HSQC300 uM mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
102D 1H-1H TOCSY400 uM [U-13C; U-15N] mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
112D 1H-1H NOESY400 uM [U-13C; U-15N] mu-SLPTX3-Ssm6a, 20 mM ammonium acetate, 5 % [U-99% 2H] D2O95% H2O/5% D2O5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE900
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsUsing automated NOE assignment routine within CYANA.XEASY
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number30
Conformers Submitted Total Number25
Representative Model1 (highest molprobity percentile)
Additional NMR Experimental Information
DetailsMixing time 180 ms for all NOESY experiments. 3D backbone experiments acquired using NUS and processed using the maximum entropy method.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1peak pickingXEASYBartels et al.
2chemical shift assignmentXEASYBartels et al.
3peak pickingAnalysisCCPN
4chemical shift assignmentAnalysisCCPN
5chemical shift calculationTALOSCornilescu, Delaglio and Bax
6geometry optimizationTALOSCornilescu, Delaglio and Bax
7data analysisCYANAGuntert, Mumenthaler and Wuthrich
8geometry optimizationCYANAGuntert, Mumenthaler and Wuthrich
9structure solutionCYANAGuntert, Mumenthaler and Wuthrich
10collectionTopSpinBruker Biospin
11processingTopSpinBruker Biospin
12processingRowland_NMR_ToolkitUniversity of Connecticut
13refinementCYANA