1O0L

THE STRUCTURE OF BCL-W REVEALS A ROLE FOR THE C-TERMINAL RESIDUES IN MODULATING BIOLOGICAL ACTIVITY

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1 mM Bcl-w	50mM Sodium Phosphate, 70mM NaCl, 2mM TCEP, 95% H2O, 5% D2O	120mM	6.7	ambient	303.15
2	3D_15N-separated_NOESY	1 mM, U-15N Bcl-w	50mM Sodium Phosphate, 70mM NaCl, 2mM TCEP, 95% H2O, 5% D2O	120mM	6.7	ambient	303.15
3	HNHA	1 mM, U-15N Bcl-w	50mM Sodium Phosphate, 70mM NaCl, 2mM TCEP, 95% H2O, 5% D2O	120mM	6.7	ambient	303.15
4	3D_13C-separated_NOESY	1 mM, U-13C, 15N, Bcl-w	50mM Sodium Phosphate, 70mM NaCl, 2mM TCEP, 95% H2O, 5% D2O	120mM	6.7	ambient	303.15

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement
Method	Details	Software
distance geometry torsion angle dynamics simulated annealing	the structures are based on a total of 3871 constraints. Distance constraints: 694 intraresidue; 843 sequential; 912 short range; 993 long range; 64 hydrogen bonds Dihedral angle constraints: 136 phi constraints; 101 psi constraints; 34 chi1 constraints; 30 chi2 constraints	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry, structures with the least restraint violations, structures with the lowest energy, target function
Conformers Calculated Total Number	256
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using heteronuclear 3D NMR.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker A.G.
2	data analysis	XEASY	1.3	Bartels et al. J. Biomol. NMR 1995, 6, 1-10.
3	structure solution	DYANA	1.5	Guntert et al. J. Mol. Biol. 1997, 273, 283-298.
4	refinement	CNS	1.1	Brunger et al. Acta Crystallogr. D, 1998, 54, 905-921.

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.