2M0V

Complex structure of C-terminal CFTR peptide and extended PDZ2 domain from NHERF1


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
22D 1H-13C HSQC aliphatic400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
32D 1H-13C HSQC aromatic400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
43D 1H-15N NOESY400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
53D 1H-13C NOESY aliphatic400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
63D 1H-13C NOESY aromatic400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
73D HNCA400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
83D CBCA(CO)NH400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
93D HBHA(CO)NH400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
103D HNCACB400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
113D HNCO400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
123D H(CCO)NH400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
133D HCCH-TOCSY200 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 275 uM CFTR90% H2O/10% D2O1507.5ambient288
142D 13C,15N f1,f2-filtered TOCSY400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
152D 13C,15N f1,f2-filtered NOESY400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
162D 13C,15N f2-filtered NOESY400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
173D 13C,15N f1-filtered 13C-edited NOESY-HSQC400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
183D 13C,15N f1-filtered 15N-edited NOESY-HSQC400 uM [U-99% 13C; U-99% 15N] PDZ2, 20 mM TRIS, 150 mM sodium chloride, 0.5 mM DTT, 0.5 mM EDTA, 688 uM CFTR90% H2O/10% D2O1507.5ambient288
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE900
2BrukerAVANCE800
3BrukerAVANCE700
4BrukerAVANCE600
5BrukerAVANCE500
NMR Refinement
MethodDetailsSoftware
simulated annealingTopSpin
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number1000
Conformers Submitted Total Number20
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpin2.1Bruker Biospin
2processingTopSpin2.1Bruker Biospin
3data analysisCARA1.5Keller and Wuthrich
4peak pickingCARA1.5Keller and Wuthrich
5structure solutionCYANA2.1Guntert, Mumenthaler and Wuthrich
6refinementARIA2.2Linge, O'Donoghue and Nilges
7data analysisTALOS1.01Cornilescu, Delaglio and Bax