1A03

THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN: IMPLICATIONS FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS, NMR, 20 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	SEE MANUSCRIPT	95% H2O, 5% D2O		50mM TRIS, 20-38mM CACL2	7.0		300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AMX	600
2	Bruker	DMX	750
3	Bruker	DRX	750

NMR Refinement
Method	Details	Software
METRIC MATRIX DISTANCE GEOMETRY, FOLLOWED BY RESTRAINED MOLECULAR DYNAMICS SIMULATED ANNEALING		S

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION ENERGY
Conformers Calculated Total Number	192
Conformers Submitted Total Number	20
Representative Model	1 (n/a)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	S		PEARLMAN,CA
2	structure solution	DISGEO
3	structure solution	Amber	4.1

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.