6T3I

Solution structure of the HRP2 IBD


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D HNCACB0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
23D CBCA(CO)NH0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
33D HNCO0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
43D HN(CO)CA0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
53D HCCH-TOCSY0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
73D 1H-15N NOESY0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
63D 1H-13C NOESY0.5 mM [U-13C; U-15N] HRP2, 25 mM TRIS, 150 mM NaCl, 1 mM TCEP95% H2O/5% D2O175 mM7.01 atm298Bruker AVANCE 850
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE850
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsCYANA
simulated annealingYASARA
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number100
Conformers Submitted Total Number30
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpinBruker Biospin
2chemical shift assignmentSparkyGoddard
3structure calculationCYANAGuntert, Mumenthaler and Wuthrich
4refinementYASARAYasara