6LUL

NMR structure and dynamics studies of yeast respiratory super-complex factor 2 in micelles

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	TROSY-HSQC	0.5 mM [U-99% 15N] Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
2	Backbone Experiments	0.5 mM 15N_2H_13C Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
3	Side-chain Experiments	0.5 mM [13C, 15N] Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
4	Side-chain Experiments	0.5 mM 15N_50%-2H_13C Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
5	NOE Experiments	0.5 mM 15N_50%-2H_13C Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
6	NOE Experiments	0.5 mM [13C, 15N] Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900
7	NOE Experiments	0.5 mM 50% [13C, 15N] and 50% [12C, 14N] Rcf2	90% H2O/10% D2O	25 mM	5	1 atm	323	Bruker AVANCE III 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600
2	Bruker	AVANCE III	700
3	Bruker	AVANCE III	900

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker Biospin
2	data analysis	CcpNmr Analysis		CCPN
3	structure calculation	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM133198.