Experiment: 5LCI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
3	3D HNCO	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
4	3D HNCA	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
5	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
9	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
8	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
7	3D HN(CA)CO	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
6	3D HBHA(CBCACO)NH	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
10	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
12	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
11	3D 1H-13C NOESY	1 mM [U-100% 13C; U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 900
13	2D 1H-1H TOCSY	1 mM [U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 700
14	2D 1H-1H NOESY	1 mM [U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 950
15	3D 1H-15N NOESY	1 mM [U-100% 15N] mitochondrial BOLA1 protein, 50 mM potassium phosphate, 5 mM DTT	90% H2O/10% D2O	50 mM	7	1 atm	298	Bruker AVANCE 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	700
2	Bruker	AVANCE	900
3	Bruker	AVANCE	950

NMR Refinement
Method	Details	Software
molecular dynamics		Amber

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (medoid)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman
2	structure calculation	UNIO		Serrano, Pedrini, Mohanty, Geralt, Herrmann and Wuthrich,
3	chemical shift assignment	CARA	2	Keller and Wuthrich
4	peak picking	CARA		Keller and Wuthrich
5	peak picking	UNIO		Serrano, Pedrini, Mohanty, Geralt, Herrmann and Wuthrich,
6	processing	TopSpin		Bruker Biospin
7	data analysis	TALOS+		Cornilescu, Delaglio and Bax
8	collection	TopSpin		Bruker Biospin

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.