Experiment: 2JYZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5mM [U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
2	2D 1H-13C HSQC	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
3	3D CBCA(CO)NH	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
4	3D HNCA	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
5	3D HN(CO)CA	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
6	3D HNCO	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
7	3D HCACO	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
8	3D HNHA	1.5mM [U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
9	3D HBHA(CO)NH	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
10	3D H(CCO)NH	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
11	3D HCCH-TOCSY	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
12	3D HNCACB	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
13	3D 1H-15N NOESY	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293
14	3D 1H-13C NOESY	1.5mM [U-13C; U-15N] Drosophila PEBP; 50mM potassium phosphate; 1mM DSS; 0.02% sodium azide; 90% H2O/10% D2O	90% H2O/10% D2O		6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	CYANA, refinement in a water shell with ARIA	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	20
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	refinement	ARIA	2.0	Linge, O'Donoghue and Nilges
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	TALOS		Cornilescu, Delaglio and Bax

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.