7DFE

NMR structure of TuSp2-RP


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
22D 1H-13C HSQC aromatic0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
32D 1H-13C HSQC aliphatic0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
43D HNCA0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
53D HN(CO)CA0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
83D CCH TOCSY0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
94D 13C,15N-edited NOESY0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
103D 13C, 15N-filtered NOESY0.6 mM [U-99% 13C; U-99% 15N] TuSp2-RP95% H2O/5% D2O0 mM5.01 atm298Bruker Bruker Avance 800
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerBruker Avance800
NMR Refinement
MethodDetailsSoftware
molecular dynamicsAmber
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number10
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementAmberCase, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3structure calculationCYANAGuntert, Mumenthaler and Wuthrich
4data analysisNMRViewJohnson, One Moon Scientific