Mass: 616.487 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C34H32FeN4O4
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Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
NOESY
1
2
1
DQF-COSY
1
3
1
TOCSY
1
4
1
N15 3D NOESY-HMQC
1
5
1
N15 3D TOCSY-HMQC
1
6
1
3D (H)CCH-TOCSY
1
7
1
HNCO
1
8
1
CBCA(CO)NH
1
9
1
HSQC
1
10
1
HCACO< HNHA
NMR details
Text: THIS STRUCTURE REPRESENTS THE A CONFORMATION OF THE RAT FERROCYTOCHROME B5. IT IS THE STRUCTURE CLOSEST TO THE AVERAGE AS ANALYZED BY X-PLOR. 200 STRUCTURES WERE CALCULATED USING DIANA 2.1 AND ...Text: THIS STRUCTURE REPRESENTS THE A CONFORMATION OF THE RAT FERROCYTOCHROME B5. IT IS THE STRUCTURE CLOSEST TO THE AVERAGE AS ANALYZED BY X-PLOR. 200 STRUCTURES WERE CALCULATED USING DIANA 2.1 AND ONE STRUCTURE WAS CHOSEN TO REPRESENT THE FINAL RESULTS. THE STRUCTURE WAS DETERMINED USING 2D AND 3D EXPERIMENTS INCLUDING DISTANCE AND ANGULAR RESTRAINTS FROM HNHA.
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Sample preparation
Details
Type: solution Contents: [U-13C; U-15N] Cytochrome b5, 100 mM phosphate buffer, 0.5 mM TSP, pH 7.0, 90% H2O/10% D2O Details: The sample was reduced by purging with nitrogen prior to addition of sodium dithionite. Label: sample_1 / Solvent system: 90% H2O/10% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
Cytochromeb5
[U-13C; U-15N]
1
100mM
phosphatebuffer
naturalabundance
2
0.5mM
TSP
naturalabundance
3
Sample conditions
Ionic strength: 100 mM / Label: sample_conditions / pH: 7.0 / Pressure: ambient / Temperature: 313 K
Crystal grow
*PLUS
Method: other / Details: NMR
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NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AMX
Bruker
AMX
600
1
Varian UNITYPLUS
Varian
UNITYPLUS
500
2
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Processing
Software
Name
Classification
X-PLOR
modelbuilding
X-PLOR
refinement
X-PLOR
phasing
NMR software
Name
Version
Developer
Classification
DIANA
2.1
WUTHRICH
refinement
DIANA
2.1
WUTHRICH
structurecalculation
X-PLOR
refinement
X-PLOR
dataanalysis
Refinement
Method: distance geometry / Software ordinal: 1
NMR representative
Selection criteria: closest to the average structure, low target function
NMR ensemble
Conformer selection criteria: CLOSEST TO THE AVERAGE STRUCTURE, LOW TARGET FUNCTION Conformers calculated total number: 200 / Conformers submitted total number: 1
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