Experiment: 5B7X

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
2	2D 1H-13C HSQC	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
3	3D HNCO	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
4	3D HNCA	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
5	3D CBCA(CO)NH	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
9	3D HNCACB	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
8	3D HNHA	1 mM [U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
7	3D HNHB	1 mM [U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
6	3D 1H-15N TOCSY	1 mM [U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
16	3D 1H-15N NOESY	1 mM [U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800
15	3D 1H-13C NOESY	1 mM [U-13C; U-15N] EhCaBP6	90% H2O/10% D2O	0.05 M	6.8	1 atm	298	Bruker AVANCE 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (target function)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	processing	TopSpin		Bruker Biospin
3	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
4	peak picking	CARA		Keller 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.