Experiment: 2ACM

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM SEA domain U-15N,13C; 20mM potassium phosphate, 20mM sodium chloride; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM KPi, 20mM NaCl	6.4	ambient	303
2	3D_15N-separated_NOESY	1mM SEA domain U-15N,13C; 20mM potassium phosphate, 20mM sodium chloride; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM KPi, 20mM NaCl	6.4	ambient	303
3	CBCA(CO)NH	1mM SEA domain U-15N,13C; 20mM potassium phosphate, 20mM sodium chloride; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM KPi, 20mM NaCl	6.4	ambient	303
4	HNCO	1mM SEA domain U-15N,13C; 20mM potassium phosphate, 20mM sodium chloride; 90% H2O, 10% D2O	90% H2O/10% D2O	20mM KPi, 20mM NaCl	6.4	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	900
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing	Deposited coordinates are based on 1238 non-redundant NOE distance restraints, 180 dihedral angle restraints and 42 distance restraints for (21) hydrogen bonds	XPLOR-NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry, structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	15
Representative Model	1 (low energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	XPLOR-NIH	2.10

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.