2M97

Optimized Ratiometric Calcium Sensors For Functional In Vivo Imaging of Neurons and T-Lymphocytes

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303
2	2D 1H-13C HSQC	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303
3	3D HNCA	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303
4	3D CBCA(CO)NH	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303
5	3D HNCO	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303
6	3D HNHA	1 mM [U-13C; U-15N] protein	90% H2O/10% D2O	0.1	7.0	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	700
2	Bruker	DRX	900

NMR Refinement
Method	Details	Software
MFR		CS-ROSETTA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	3000
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CS-ROSETTA		Shen, Vernon, Baker and Bax
2	refinement	CS-ROSETTA		Shen, Vernon, Baker 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.