Experiment: 5JOL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
2	3D CBCA(CO)NH	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
3	3D HNCO	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
4	3D HN(CO)CA	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
5	3D HNCA	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
7	3D HN(CO)CA	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 600
6	3D 1H-15N NOESY	1 mM [U-98% 15N] EF-hand domain of L-plastin	90% H2O/10% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 700
8	3D 1H-13C NOESY	0.5 mM [U-99% 13C; U-98% 15N] EF-hand domain of L-plastin	100% D2O	100 mM	6.8	1 atm	25	Bruker AVANCE 700

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

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	30
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRView		Johnson, One Moon Scientific
2	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich

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.