Experiment: 2K2F

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
2	3D CBCA(CO)NH	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
3	3D HNCACB	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
4	3D H(CCO)NH	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
5	3D C(CO)NH	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
6	2D 1H-1H TOCSY	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
7	2D 1H-1H NOESY	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310
8	3D 13C ed 12C filt NOESY	10-15 mM CALCIUM ION, 1-3 mM [U-100% 13C; U-100% 15N] RYR1 peptide, 2-6 mM S100-A1 protein, 10 % D2O	90% H2O/10% D2O	40-50	7.2	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	DMX	600

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	NMRPipe		Delaglio, Zhengrong and Bax
2	processing	NMRPipe		Delaglio, Zhengrong 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.