SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM [U-100% 15N] Blo t 12 CBD-4, 50 mM potassium phosphate-5, 100 mM sodium chloride-690% H2O/10% D2O6.0ambient295
22D 1H-13C HSQC1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
33D HNCO1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
43D HNCA1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
53D HNCACB1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
63D CBCA(CO)NH1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
73D H(CCO)NH1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
83D CCcoNH1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
93D HCCH-COSY1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
103D HBHA(CO)NH1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
112D-hbCBcgcdHD1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
123D 1H-13C NOESYHSQC1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
133D 1H-15N NOESYHSQC1 mM [U-100% 13C; U-100% 15N] Blo t 12 CBD-1, 50 mM potassium phosphate-2, 100 mM sodium chloride-390% H2O/10% D2O6.0ambient295
142D 1H-15N IPAP HSQC1 mM [U-100% 15N] Blo t 12 CBD-7, 50 mM potassium phosphate-8, 100 mM sodium chloride-9, 11 mg/ml Pf1 phage-1090% H2O/10% D2O6.0ambient295
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE500
2BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamics, DGSA-distance geometry simulated annealingInitial structure ensemble was calculated by semi-automated NOESY assignment by CYANA. The assignments were manually verified in Sparky and final structure annealing was performed in CYANA. Structure and restraints from CYANA were imported in Xplor-NIH for explicit water refinement.TopSpin
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number400
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Additional NMR Experimental Information
DetailsNMR data was acquired at 295K using Shigemi NMR tubes.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTopSpin3.0Bruker Biospin
2processingTopSpin3.0Bruker Biospin
3chemical shift assignmentSparkyGoddard
4peak pickingSparkyGoddard
5structure solutionCYANA3.9Guntert, Mumenthaler and Wuthrich
6geometry optimizationCYANA3.9Guntert, Mumenthaler and Wuthrich
7validationPSVS1.5Bhattacharya and Montelione
8refinementX-PLOR NIH2.34Schwieters, Kuszewski, Tjandra and Clore
9refinementCYANAGuntert, Mumenthaler and Wuthrich