1I6E | pdb_00001i6e

SOLUTION STRUCTURE OF THE FUNCTIONAL DOMAIN OF PARACOCCUS DENITRIFICANS CYTOCHROME C552 IN THE OXIDIZED STATE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-1H TOCSY	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
2	1H-1H NOESY	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
3	1H-15N HSQC	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
4	1H-15N TOCSY-HSQC	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
5	1H-15N NOESY-HSQC	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
6	HNCACB	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
7	CC(CO)NH-TOCSY	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
8	HCCH-TOCSY	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
9	(HCA)CO(CA)NH	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
10	1H-13C HSQC	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
11	1H-13C NOESY-HSQC	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00
12	1D NOE DIFFERENCE SPECTRA	20 MM PHOSPHATE, 90% H2O/ 10% D2O			5.50		298.00

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	500
2	Bruker	DMX	600

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY, ENERGY MINIMIZATION	ENERGY MINIMIZATION.	Discover

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATIONS
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20

Additional NMR Experimental Information
Details	THE EXPERIMENTS WERE PERFORMED WITH OXIDIZED UNLABELED, 15N-LABELED OR 13C-LABELED CYTOCHROME C552.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Discover	97	MSI
2	structure solution	DYANA	1.5
3	structure solution	Discover	97

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.