Experiment: 2FE0

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1mM SMP-1 U-15N, 13C; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.8	ambient	298
2	3D_15N-separated_NOESY	1mM SMP-1 U-15N; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.9	ambient	298
3	HNHA	1mM SMP-1 U-15N; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.9	ambient	298
4	HNHB	1mM SMP-1 U-15N; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.9	ambient	298
5	HACACB	1mM SMP-1 U-15N, 13C; 50mM phosphate; 5mM DTT; 100% D2O	100% D2O	50mM	6.8	ambient	298
6	3D_13C-separated_NOESY	1mM SMP-1 U-15N, 13C; 50mM phosphate; 5mM DTT; 100% D2O	100% D2O	50mM	6.8	ambient	298
7	13C'-{13Cg} spin-echo difference 15N HSQC	1mM SMP-1 U-15N, 13C; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.8	ambient	298
8	15N-{13Cg} spin-echo difference 15N HSQC	1mM SMP-1 U-15N, 13C; 50mM phosphate; 5mM DTT; 90% H2O, 10% D2O	90% H2O/10% D2O	50mM	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
torsion angle dynamics	1671 NOE-derived distance constriants, 82 dihedral angle constraints	CYANA-CANDID

NMR Ensemble Information
Conformer Selection Criteria	the smallest constraint violations, most favourable non-bond energies
Conformers Calculated Total Number	100
Conformers Submitted Total Number	24
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA-CANDID	1.0.7	T. Hermann, P. Guntert, K. Wuthrich
2	refinement	XPLOR-NIH	2.11	C.D. Schweiters, J. Kuszewski, N. Tjandra, G.M. Clore
3	processing	NMRPipe	2.3	F. Delaglio
4	data analysis	NMRView	5.2.2	B.A. Johnson

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.