1F03 | pdb_00001f03

SOLUTION STRUCTURE OF OXIDIZED BOVINE MICROSOMAL CYTOCHROME B5 MUTANT (E44A, E48A, E56A, D60A) AND ITS INTERACTION WITH CYTOCHROME C


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D NOESY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, 90% H2O, 10% D2O10 mM7.01 atm303
22D NOESY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, D2O10 mM7.01 atm303
3DQF-COSY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, 90% H2O, 10% D2O10 mM7.01 atm303
4DQF-COSY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, D2O10 mM7.01 atm303
5TOCSY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, 90% H2O, 10% D2O10 mM7.01 atm303
6TOCSY6 mM cytochrome b5 mutant 1H10 mM phosphate buffer, D2O10 mM7.01 atm303
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDMX600
NMR Refinement
MethodDetailsSoftware
TORSION ANGLE MOLECULARDYNAMICS SIMULATED ANNEALING, RESTRAINED ENERGY MINIMIZATION; PSEUDOCONTACT SHIFTS WERE USED IN THE CALCULATION AND IN THE MINIMIZATION AS FURTHER NON-CLASSICAL CONSTRAINTSDYANA
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number35
Conformers Submitted Total Number1
Representative Model1 (minimized average structure)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionDYANA5.0Gntert, Mumenthaler, Wthrich
2structure solutionPSEUDODYANABanci, Bertini, Cremonini, Gori Savellini, Luchinat, Wthrich, Gntert
3refinementAmber5.0Pearlman, Case, Caldwell, Ross, Cheatham, Ferguson, Seibel, Singh, Weiner, Kollman
4refinementPSEUDOREMBanci, Bertini, Gori Savellini, Romagnoli, Turano, Cremonini, Luchinat, Gary