1F04 | pdb_00001f04

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

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer , 90% H2O, 10% D2O	10 mM	7.0	1 atm	303
2	2D NOESY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer, D2O	10 mM	7.0	1 atm	303
3	DQF-COSY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer , 90% H2O, 10% D2O	10 mM	7.0	1 atm	303
4	DQF-COSY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer, D2O	10 mM	7.0	1 atm	303
5	TOCSY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer , 90% H2O, 10% D2O	10 mM	7.0	1 atm	303
6	TOCSY	6 mM cytochrome b5 mutant 1H	10 mM phosphate buffer, D2O	10 mM	7.0	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600

NMR Refinement
Method	Details	Software
TORSION ANGLE MOLECULAR	DYNAMICS SIMULATED ANNEALING, RESTRAINED ENERGY MINIMIZATION; PSEUDOCONTACT SHIFTS WERE USED IN THE CALCULATION AND IN THE MINIMIZATION AS FURTHER NON-CLASSICAL CONSTRAINTS	DYANA

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	35
Conformers Submitted Total Number	35

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	5.0	Gntert, Mumenthaler, Wthrich
2	structure solution	PSEUDODYANA		Banci, Bertini, Cremonini, Gori Savellini, Luchinat, Wthrich, Gntert
3	refinement	Amber	5.0	Pearlman, Case, Caldwell, Ross, Cheatham, Ferguson, Seibel, Singh, Weiner, Kollman
4	refinement	PSEUDOREM		Banci, Bertini, Gori Savellini, Romagnoli, Turano, Cremonini, Luchinat, Gary

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.