1FI5

NMR STRUCTURE OF THE C TERMINAL DOMAIN OF CARDIAC TROPONIN C BOUND TO THE N TERMINAL DOMAIN OF CARDIAC TROPONIN I.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-HSQC	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
2	15N-NOESY- HSQC	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
3	15N-TOCSY-HSQC	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
4	HNCO	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
5	HNCACB	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
6	(HB)CBCA (CO)NNH	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
7	H(CCO)NH	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
8	C (CO)NH	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
9	(HB)CB(CGCD)HD	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
10	(HB)CB(CGCDCE)HE	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
11	CN- NOESY-HSQC	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
12	HNHA	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00
13	HNHB.	1mM [15N,13C]cTnC(81-161)/cTnI(33-80); 20mM Tris-d11; 100mM KCl; 20mM DTT; 15mM CaCl2; 0.1mM Leupetin; 0.1mM pefabloc; 90% H2O/10% D2O	90% H2O/10% D2O	100mM KCL,15mM CACL2, 100mM KCL,15mM CACL2	6.80	ambient	318.00

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA600	600
2	Varian	INOVA800	800

NMR Refinement
Method	Details	Software
DGSA	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE	CNS

NMR Ensemble Information
Conformer Selection Criteria	SMALLEST RMSD TO AVERAGE STRUCTURE
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	5 (closest to the average)

Additional NMR Experimental Information
Details	BEST 20 STRUCTURES. THESE STRUCTURES WERE DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON CA2+_SATURATED 15N, 13C-CTNC(81-161) BOUND TO CTNI(33-80).

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.0	BRUNGER
2	structure solution	CNS	1.0	BRUNGER

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.