Experiment: 2K7C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HCCH-TOCSY	1.0 mM [U-99% 13C; U-99% 15N] CaBP1, 10 mM TRIS, 50 mM sodium chloride, 5 mM magnesium chloride	90% H2O/10% D2O	0.05	7.4	ambient	300
2	3D 1H-15N NOESY	1.0 mM [U-99% 13C; U-99% 15N] CaBP1, 10 mM TRIS, 50 mM sodium chloride, 5 mM magnesium chloride	90% H2O/10% D2O	0.05	7.4	ambient	300
3	3D 1H-13C NOESY	1.0 mM [U-99% 13C; U-99% 15N] CaBP1, 10 mM TRIS, 50 mM sodium chloride, 5 mM magnesium chloride	90% H2O/10% D2O	0.05	7.4	ambient	300
4	2D 1H-1H NOESY	1.0 mM [U-99% 13C; U-99% 15N] CaBP1, 10 mM TRIS, 50 mM sodium chloride, 5 mM magnesium chloride	90% H2O/10% D2O	0.05	7.4	ambient	300
5	2D 1H-1H TOCSY	1.0 mM [U-99% 13C; U-99% 15N] CaBP1, 10 mM TRIS, 50 mM sodium chloride, 5 mM magnesium chloride	90% H2O/10% D2O	0.05	7.4	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
simulated annealing	XPLOR-NIH YASAP protocol	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	15
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	refinement	X-PLOR	3.1	Brunger, A.

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.