SOLUTION NMR / simulated annealing in the dihedral angle space in dyana in 15000 steps; 30 structures with the lowest target function out of a total number of 250 generated structures constitute the REM family - subject to restrained energy minimization in AMBER
SEQUENCE Recombinant protein, without the signaling peptide. The first three amino-acids (Ala Asp ...SEQUENCE Recombinant protein, without the signaling peptide. The first three amino-acids (Ala Asp Leu) have been added for protein expression purposes.
Mass: 618.503 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H34FeN4O4
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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-separated TOCSY
1
3
1
2D NOESY
1
4
1
2D TOCSY
1
5
1
HNHA
1
6
1
HNHB
1
7
1
15N-HSQC
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Sample preparation
Details
Contents: 1.5 mM Cytochrome c: 100 mM phosphate buffer; reduced with dithyonite Solvent system: 90% H2O/10% D2O
Sample conditions
pH: 7.0 / Pressure: ambient / Temperature: 298 K
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
Bruker AVANCE
Bruker
AVANCE
800
1
Bruker AVANCE
Bruker
AVANCE
700
2
Bruker AVANCE
Bruker
AVANCE
600
3
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Processing
NMR software
Name
Version
Developer
Classification
DYANA
1.5
Guntert, P., Mumenthaler, C., Wuthrich, K.
structuresolution
Amber
6
Case
refinement
Refinement
Method: simulated annealing in the dihedral angle space in dyana in 15000 steps; 30 structures with the lowest target function out of a total number of 250 generated structures constitute the REM ...Method: simulated annealing in the dihedral angle space in dyana in 15000 steps; 30 structures with the lowest target function out of a total number of 250 generated structures constitute the REM family - subject to restrained energy minimization in AMBER Software ordinal: 1
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 250 / Conformers submitted total number: 30
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