Mass: 12235.129 Da / Num. of mol.: 1 Fragment: Dengue-4 Envelope Domain III (Residues: 364 - 475) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Dengue virus 4 / Genus: Flavivirus / Species: Dengue virus / Strain: 4 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9IZI6, UniProt: P09866*PLUS
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
3D 15N-separated NOESY
1
2
1
3D 15N-seperated TOCSY
1
3
2
HN(CA)CB
2
4
3
2D NOESY
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
0.6 mM U-15N Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 90% H2O, 10% D2O
90% H2O/10% D2O
2
0.6 mM U-15N,13C Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 90% H2O 10% D2O
90% H2O/10% D2O
3
0.6 mM U-15N,13C Dengue4 Domain 3; 50 mM TrisHCl; 50 mM NaCl; 99.99% D2O
99.99% D2O
Sample conditions
Ionic strength: 50 mM NaCl; 50 mM TrisHCl / pH: 7.5 / Pressure: ambient / Temperature: 298 K
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NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian INOVA
Varian
INOVA
800
1
Varian INOVA
Varian
INOVA
750
2
Varian UNITYPLUS
Varian
UNITYPLUS
600
3
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Processing
NMR software
Name
Version
Developer
Classification
VNMR
version6.1b
Varian, Inc.
collection
Amber
6
DavidCaseetal.
refinement
Felix
2000
MSIInc.
processing
Refinement
Method: simulated annealing, restrained molecular dynamics / Software ordinal: 1 Details: Total restraints 2077, 1419 are NOE derived, 160 are TALOS derived, 51 are HNHA-derived, 46 are H-bond derived, and 395 are omega/chiral restraints
NMR representative
Selection criteria: fewest violations
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 50 / Conformers submitted total number: 15
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