1BLQ

STRUCTURE AND INTERACTION SITE OF THE REGULATORY DOMAIN OF TROPONIN-C WHEN COMPLEXED WITH THE 96-148 REGION OF TROPONIN-I, NMR, 29 STRUCTURES

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-HMQC	H2O		100 mM KCL	6.85	1 atm	303
2	15N-HSQC	H2O		100 mM KCL	6.85	1 atm	303
3	TOCSY-HMQC	H2O		100 mM KCL	6.85	1 atm	303
4	HCCH-TOCSY	H2O		100 mM KCL	6.85	1 atm	303
5	CBCA(CO)NNH	H2O		100 mM KCL	6.85	1 atm	303
6	15N-NOESYHSQC	H2O		100 mM KCL	6.85	1 atm	303
7	15N-NOESYHMQC	H2O		100 mM KCL	6.85	1 atm	303
8	13C15N-NOESY	H2O		100 mM KCL	6.85	1 atm	303
9	HNCO	H2O		100 mM KCL	6.85	1 atm	303
10	HNCA	H2O		100 mM KCL	6.85	1 atm	303
11	HCACO	H2O		100 mM KCL	6.85	1 atm	303
12	FILTER/ EDIT NOESY	H2O		100 mM KCL	6.85	1 atm	303
13	EDIT/FILTER NOESY	H2O		100 mM KCL	6.85	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	UNITY INOVA	500
2	Varian	UNITY	600

NMR Refinement
Method	Details	Software
simulated annealing	REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.	X-PLOR

NMR Ensemble Information
Conformer Selection Criteria	LEAST RESTRAINT VIOLATION
Conformers Calculated Total Number	30
Conformers Submitted Total Number	29
Representative Model	3 (n/a)

Additional NMR Experimental Information
Details	MODEL 3 STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED CALCIUM-SATURATED CHICKEN SKELETAL TROPONIN-C WHILE COMPLEXED WITH A TROPONIN-I PEPTIDE OF RESIDUES 96-148. THE SITE OF INTERACTION WAS ALSO DETERMINED.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR	3.851	BRUNGER
2	structure solution	X-PLOR

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.