1R2N | pdb_00001r2n

NMR structure of the all-trans retinal in dark-adapted Bacteriorhodopsin

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	residue specifically labeled purple membrane (12-20 mg Bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside, 10 mM potassium phosphate buffer in D2O	D2O	1	6.5	1 atm	308
2	2D NOESY	residue specifically labeled purple membrane (12-20 mg Bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside, 10 mM potassium phosphate buffer in D2O	D2O	1	6.5	1 atm	313
3	2D NOESY	residue specifically labeled purple membrane (12-20 mg Bacteriorhodopsin) suspended in 1% deuterated dodecal maltoside, 10 mM potassium phosphate buffer in D2O	D2O	1	6.5	1 atm	318

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	800
2	Bruker	DRX	750

NMR Refinement
Method	Details	Software
simulated annealing	NMR structures of the active center in dark-adapted bacteriorhodopsin were calculated using PDB entry 1BRR, as a template, and 32 NOE restraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	rms distance between observed and calculated chemical shifts
Conformers Calculated Total Number	100
Conformers Submitted Total Number	12
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	XwinNMR	2.6	Bruker, A.G.
2	structure solution	Amber	4.1	Kollman, P.
3	refinement	Amber	4.1	Kollman, P.

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.