Experiment: 2FN5

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	3.5 mM Neurabin PDZ 502-594 U-15N,13C, 20 mM Naphosphate buffer pH 6.5, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	6.5	ambient	298
2	3D_15N-separated_NOESY	3.5 mM Neurabin PDZ 502-594 U-15N, 20 mM Naphosphate buffer pH 6.5, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	6.5	ambient	298
3	2D NOESY	3.5 mM Neurabin PDZ 502-594 U-15N,13C, 20 mM Naphosphate buffer pH 6.5, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	50 mM NaCl	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	AVANCE II	500

NMR Refinement
Method	Details	Software
simulated annealing	water shell using RECOORD skripts	TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker
2	processing	TopSpin	1.3	Bruker
3	data analysis	CARA	1.3	www.nmr.ch
4	structure solution	ATNOS/CANDID	1	Torsten Herrmann
5	structure solution	CYANA	2	Peter Guentert
6	refinement	CNS	1.2	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 R01GM157729.