1TFT

NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT	90%H2O,10%D20	20mM Tris	7.2	ambient	303
2	3D_15N-separated_NOESY	U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT	90%H2O,10%D20	20mM Tris	7.2	ambient	303
3	2D_13C,15N filtered NOESY	U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT	90%H2O,10%D20	20mM Tris	7.2	ambient	303
4	2D_13C,15N filtered TOCSY	U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT	90%H2O,10%D20	20mM Tris	7.2	ambient	303
5	3D_13C,15N filtered ,13C separated NOESY	U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT	90%H2O,10%D20	20mM Tris	7.2	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	1 (minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	2000	Brunger

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.