Experiment: 1YWI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	Triple-resonance	1.8mM [U-15N,13C] FBP11WW1, 3.6mM APPTPPPLPP, 10mM phosphate buffer, 100mM Nacl, 0.1mM DTT, 0.1mM EDTA	90% H2O/10% D2O	100mM NaCl	6.0	1 atm	298
2	3D_13C-separated_NOESY	1.8mM [U-15N,13C] FBP11WW1, 3.6mM APPTPPPLPP, 10mM phosphate buffer, 100mM Nacl, 0.1mM DTT, 0.1mM EDTA	100% D2O	100mM NaCl	6.0	1 atm	298
3	3D_15N-separated_NOESY	1.8mM [U-15N] FBP11WW1, 3.6mM APPTPPPLPP, 10mM phosphate buffer, 100mM Nacl, 0.1mM DTT, 0.1mM EDTA	90% H2O/10% D2O	100mM NaCl	6.0	1 atm	298
4	2D NOESY	1.8mM FBP11WW1, 3.6mM APPTPPPLPP, 10mM phosphate buffer, 100mM Nacl, 0.1mM DTT, 0.1mM EDTA	90% H2O/10% D2O	100mM NaCl	6.0	1 atm	298
5	2D TOCSY	1.8mM FBP11WW1, 3.6mM APPTPPPLPP, 10mM phosphate buffer, 100mM Nacl, 0.1mM DTT, 0.1mM EDTA	90% H2O/10% D2O	100mM NaCl	6.0	1 atm	298

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

NMR Refinement
Method	Details	Software
Automated assignment of NOEs and simulated anneling with torsion angle dinamics	The structure was also refined with ARIA ver.1.2, authors: Linge, J.P., O'Dongue, S.I., Nilges, M.	CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	15
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS	1.1
2	collection	XwinNMR	3.2	Bruker AG
3	processing	XwinNMR	3.2	Bruker AG
4	data analysis	Sparky	3.1	Goddard, T.D., Keneller, D.G., University of California San Francisco

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.