Experiment: 1FA3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	2mM MNEI U-15N; 18.5mM phosphate buffer K; 90% H2O, 10% D2O	90% H2O/10% D2O	18.5 mM phosphate buffer	2.9	ambient	308
2	HNHA	2mM MNEI U-15N; 18.5mM phosphate buffer K; 90% H2O, 10% D2O	90% H2O/10% D2O	18.5 mM phosphate buffer	2.9	ambient	308
3	HSQC	2mM MNEI U-15N; 18.5mM phosphate buffer K; 90% H2O, 10% D2O	90% H2O/10% D2O	18.5 mM phosphate buffer	2.9	ambient	308
4	HNHB	2mM MNEI U-15N; 18.5mM phosphate buffer K; 90% H2O, 10% D2O	90% H2O/10% D2O	18.5 mM phosphate buffer	2.9	ambient	308
5	E-COSY	2mM MNEI; 18.5mM phosphate buffer; 100% D2O	100% D2O	18.5 mM phosphate buffer	2.9	ambient	308
6	2D NOESY	2mM MNEI; 18.5mM phosphate buffer; 100% D2O	100% D2O	18.5 mM phosphate buffer	2.9	ambient	308

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

NMR Refinement
Method	Details	Software
torsion angle dynamics energy restrained minimization	the structures are based on a total of 1169 distance constraints, 184 dihedral angle restraints and 60 distance restraints from hydrogen bonds.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	1.7	Delaglio
2	structure solution	DYANA	1.5	Guentert
3	refinement	Amber	5.0	Kollman

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.