Experiment: 2FNF

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	1.6MM C1 DOMAIN UNLABELED, 20MM PHOSPHATE BUFFER K	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300
2	2D TOCSY	1.6MM C1 DOMAIN UNLABELED, 20MM PHOSPHATE BUFFER K	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300
3	DQF-COSY	1.6MM C1 DOMAIN UNLABELED, 20MM PHOSPHATE BUFFER K	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300
4	3D_15N-separated_NOESY	2MM C1 DOMAIN U-15N, 20MM PHOSPHATE BUFFER	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300
5	3D_13C-separated_NOESY	2MM C1 DOMAIN U-15N/13C, 20MM PHOSPHATE BUFFER K	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300
6	HNHA	2MM C1 DOMAIN U-15N/13C, 20MM PHOSPHATE BUFFER K	90% H2O/10% D2O	0.5 mM NAN3	6.9	ambient	300

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

NMR Refinement
Method	Details	Software
simulated annealing; molecular dynamics; torsion angle dynamics	THE STRUCTURES ARE BASED ON A TOTAL OF 583 RESTRAINTS, 501 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 48 DIHEDRAL ANGLE RESTRAINTS, 34 DISTANCE RESTRAINTS FROM HYDROGEN BONDS	AURELIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	The structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	AURELIA	2.8.11	Neidig
2	processing	XwinNMR	2.5	Bruker
3	structure solution	YASARA	5.11.29	Krieger
4	refinement	YASARA	5.11.29	Krieger

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.