structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy
Representative
Model #1
lowest energy
-
Components
#1: Protein
Thiol:disulfideinterchangeproteindsbA
Mass: 20495.365 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae (bacteria) / Gene: dsbA, tpcG / Plasmid: pET / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21-DE3 References: UniProt: P32557, protein-disulfide reductase (glutathione)
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
3D 13C-separated NOESY
1
2
1
3D 15N-separated NOESY
NMR details
Text: Structure determined using triple resonance methods. Stereospecific assignments of valine and leucine methyls were achieved using a 10% 13C-labeled sample of DsbA
-
Sample preparation
Details
Solution-ID
Contents
Solvent system
1
400 uM DsbA U-15N,13C, 10 mM HEPES, 50 mM sodium chloride, ph 6.8, 90% H2O, 10% D2O
90% H2O/10% D2O
2
400 uM DsbA 10%-13C, 10 mM HEPES, 50 mM sodium chloride, ph 6.8, 90% H2O, 10% D2O
90% H2O/10% D2O
Sample conditions
Ionic strength: 50 mM NaCl / pH: 6.8 / Pressure: 1 atm / Temperature: 320 K
-
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
Bruker DRX
Bruker
DRX
500
1
Varian AVANCE
Varian
AVANCE
600
2
-
Processing
NMR software
Name
Version
Classification
XwinNMR
collection
VNMR
collection
NMRPipe
processing
Sparky
dataanalysis
CYANA
2.1
structuresolution
X-PLOR
refinement
Refinement
Method: torsion angle dynamics / Software ordinal: 1 Details: 898 long range NOE restraints, 850 medium range NOE restraints, 95 ambiguous NOE restraints, 95 hydrogen bond distance restraints, 238 dihedral angle restraints
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with acceptable covalent geometry,structures with the least restraint violations,structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 22
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