SOLUTION NMR / THE STRUCTURE OF THE COMPLEX WAS CALCULATED AS FOLLOWS. FIRST THE STRUCTURE OF THE DIMERIC LACHP62-V52C WAS CALCULATED USING ONLY PROTEIN NMR RESTRAINTS. THE 100 BEST STRUCTURES WERE SELECTED, DOCKED ONTO THE NONSPECIFIC LAC OPERATOR B-DNA USING SIMULATED ANNEALING. DISTANCE, PLANARITY RESTRAINTS FOR THE DNA WERE INCORPORATED IN ORDER TO KEEP DNA CLOSE TO B-DNA CONFORMATION.
Mass: 5514.603 Da / Num. of mol.: 2 / Source method: obtained synthetically
#2: Protein
Lactoseoperonrepressor
Mass: 6822.755 Da / Num. of mol.: 2 / Fragment: N-terminal DNA-binding domain, residues 1-62 / Mutation: V52C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: LACI / Plasmid: PET-HP62-V52C / Production host: Escherichia coli (E. coli) / Strain (production host): DH9 / References: UniProt: P03023
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Experimental details
-
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 13C-separated NOESY
1
3
1
13C-15N double-half NOESY filter
NMR details
Text: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D AND 3D HOMO- AND HETERONUCLEAR TECHNIQUES. 13C-15N LABELED PROTEIN AND UNLABELED NUCLEOTIDE WERE USED. IN ADDITION ISOTOPE FILTER EXPERIMENTS ...Text: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D AND 3D HOMO- AND HETERONUCLEAR TECHNIQUES. 13C-15N LABELED PROTEIN AND UNLABELED NUCLEOTIDE WERE USED. IN ADDITION ISOTOPE FILTER EXPERIMENTS WERE APPLIED TO OBTAIN ADDITIONAL ASSIGNMENTS AND TO ASSIGN INTER-MOLECULAR NOES. FOR FURTHER DETAILS SEE THE REFERENCE DESCRIBING THE STRUCTURES.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 750 MHz
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Processing
NMR software
Name
Version
Developer
Classification
XwinNMR
3
bruker
collection
NMRPipe
2.1
delaglio
processing
NMRView
5.0.3
Johnson
dataanalysis
CNS
1.1
brunger
structuresolution
CNS
1.1
brunger
refinement
Refinement
Method: THE STRUCTURE OF THE COMPLEX WAS CALCULATED AS FOLLOWS. FIRST THE STRUCTURE OF THE DIMERIC LACHP62-V52C WAS CALCULATED USING ONLY PROTEIN NMR RESTRAINTS. THE 100 BEST STRUCTURES WERE ...Method: THE STRUCTURE OF THE COMPLEX WAS CALCULATED AS FOLLOWS. FIRST THE STRUCTURE OF THE DIMERIC LACHP62-V52C WAS CALCULATED USING ONLY PROTEIN NMR RESTRAINTS. THE 100 BEST STRUCTURES WERE SELECTED, DOCKED ONTO THE NONSPECIFIC LAC OPERATOR B-DNA USING SIMULATED ANNEALING. DISTANCE, PLANARITY RESTRAINTS FOR THE DNA WERE INCORPORATED IN ORDER TO KEEP DNA CLOSE TO B-DNA CONFORMATION. Software ordinal: 1 Details: THE STRUCTURE OF THE COMPLEX WAS SOLVED ON THE BASIS OF 70 INTERMOLECULAR RESTRAINTS
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 400 / Conformers submitted total number: 20
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