Penicillinaserepressor / Regulatory protein blaI / Beta-lactamase repressor protein
Mass: 9512.079 Da / Num. of mol.: 1 / Fragment: N-terminal domain (residues 1-82) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus licheniformis (bacteria) / Gene: BLAI OR PENI / Plasmid: pET22 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) pLys / References: UniProt: P06555
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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
2D NOESY
2
2
2
3D 13C-separated NOESY
1
3
1
3D 15N-separated NOESY
2
4
2
3D-13C-separated NOESY optimized for CH groups
2
5
2
4D 13C-separated-HSQC-NOESY-HSQC
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
U-15N 0.75 mM, phosphate buffer 75 mM pH 7.6, 300 mM KCl 90% H2O, 10% D2O
90% H2O/10% D2O
2
U-15N-13C 0.50 mM, phosphate buffer 75 mM pH 7.6, 300 mM KCl 90% H2O, 10% D2O
90% H2O/10% D2O
Sample conditions
Conditions-ID
Ionic strength
pH
Pressure (kPa)
Temperature (K)
1
300mMKCl, 75mMphosphatesodium
7.6
ambient
298K
2
300mMKCl, 75mMphosphatesodium
7.6
ambient
298K
Crystal grow
*PLUS
Method: other / Details: NMR
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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
600
2
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Processing
NMR software
Name
Version
Developer
Classification
Felix
2000
Accelrys
processing
Discover
2000
Accelrys
structuresolution
Amber
1991
Pearlman
refinement
TALOS
1999
Cornilescu
dataanalysis
Refinement
Method: simulated annealing, molecular dynamics / Software ordinal: 1 Details: For structure calculation, a total of 1252 interproton and 110 dihedral restraints were used. The distance constraints contain 596 intraresidue, 205 sequential, 87 medium-range, 145 long- ...Details: For structure calculation, a total of 1252 interproton and 110 dihedral restraints were used. The distance constraints contain 596 intraresidue, 205 sequential, 87 medium-range, 145 long-range, and 219 ambiguous correlations.
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 80 / Conformers submitted total number: 19
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