1OCD

CYTOCHROME C (OXIDIZED) FROM EQUUS CABALLUS, NMR, MINIMIZED AVERAGE STRUCTURE

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	COSY	[U-15N] 7-10 mM cytochrome c, 50 mM potassium phosphate	90% H2O/10% D2O		5.7		293
2	TOCSY	[U-15N] 7-10 mM cytochrome c, 50 mM potassium phosphate	90% H2O/10% D2O		5.7		293
3	NOESY	[U-15N] 7-10 mM cytochrome c, 50 mM potassium phosphate	90% H2O/10% D2O		5.7		293
4	3D NOESY-TOCSY	[U-13C; U-15N] 15 mM cytochrome c, 50 mM potassium phosphate	90% H2O/10% D2O		5.7		293
5	DQF-COSY	[U-15N] 7-10 mM cytochrome c, 50 mM potassium phosphate	90% H2O/10% D2O		5.7		293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AM	600
2	Bruker	AMX	500
3	Bruker	AM	300

NMR Refinement
Method	Details	Software
DISTANCE GEOMETRY, SIMULATED ANNEALING		X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	64
Conformers Submitted Total Number	1
Representative Model	1 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR		BRUNGER
2	structure solution	DSPACE		Hare Research
3	structure solution	X-PLOR		BRUNGER
4	data analysis	Felix		Biosym Technologies Inc.

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.