2L77

Solution NMR structure of PAP248-286 in 50% TFE


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H TOCSY1.2 mM PAP248-286-1; 20 mM sodium phosphate-2; 10 % [U-99% 2H] D2O-3; 50 % [U-99% 2H] TFE-4; trifluoroethanol/watertrifluoroethanol/water7.5ambient298
22D 1H-1H NOESY1.2 mM PAP248-286-1; 20 mM sodium phosphate-2; 10 % [U-99% 2H] D2O-3; 50 % [U-99% 2H] TFE-4; trifluoroethanol/watertrifluoroethanol/water7.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE900
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, simulated annealingTALOS
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number1000
Conformers Submitted Total Number10
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementTALOSCornilescu, Delaglio and Bax
2structure solutionCYANAGuntert, Mumenthaler and Wuthrich
3refinementCYANAGuntert, Mumenthaler and Wuthrich
4structure solutionMOLMOLKoradi, Billeter and Wuthrich
5chemical shift assignmentSparkyGoddard
6data analysisSparkyGoddard
7data analysisProcheckNMRLaskowski and MacArthur
8structure solutionProcheckNMRLaskowski and MacArthur
9collectionTopSpinBruker Biospin
10processingTopSpinBruker Biospin