2IB1

Solution structure of p45 Death Domain

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA-J	1-2 mM protein	PBS (Phosphate Buffer Saline) buffer, pH 7.5, 298 K	137 mM NaCl	7.5	ambient	298
2	3D_15N-separated_NOESY	1-2 mM protein	PBS (Phosphate Buffer Saline) buffer, pH 7.5, 298 K	137 mM NaCl	7.5	ambient	298
3	3D_13C-separated_NOESY	1-2 mM protein	PBS (Phosphate Buffer Saline) buffer, pH 7.5, 298 K	137 mM NaCl	7.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 1319 restraints, 1053 are NOE-derived distance constraints, 266 dihedral angle restraints.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA		Guntert
2	refinement	CNS
3	collection	XwinNMR

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.