6RVA | pdb_00006rva

STRUCTURE OF [ASP58]-IGF-I ANALOGUE


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H TOCSY0.18 mM [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid95% H2O/5% D2O03.01 atm313.15Bruker AVANCE III 600
22D 1H-1H NOESY0.18 mM [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid95% H2O/5% D2O03.01 atm313.15Bruker AVANCE III 600
32D 1H-15N HSQC0.05 mM [U-13C; U-15N] [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid95% H2O/5% D2O03.01 atm313.15Bruker AVANCE III 600
42D 1H-13C HSQC0.05 mM [U-13C; U-15N] [L-Asp58]-IGF-1 analogue, 0.01 % sodium azide, 50 mM [U-2H] acetic acid100% D2O03.01 atm313.15Bruker AVANCE III 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE III600
NMR Refinement
MethodDetailsSoftware
simulated annealingXplor-NIH
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementXplor-NIH2.44Schwieters, Kuszewski, Tjandra and Clore
2structure calculationXplor-NIH2.44Schwieters, Kuszewski, Tjandra and Clore
3chemical shift assignmentCcpNmr Analysis2.4.2Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue
4peak pickingCcpNmr Analysis2.4.2Wim F. Vranken, Wayne Boucher, Tim J. Stevens, Rasmus H. Fogh, Anne Pajon, Miguel Llinas, Eldon L. Ulrich, John L. Markley, John Ionides and Ernest D. Laue
5collectionTopSpinBruker Biospin
6processingTopSpin3.5Bruker Biospin