Experiment: 1N4N

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	0.94mM 1H-PhD1	90% H2O/10% D2O	0.94mM	3.1	ambient	310
2	DQF-COSY	0.94mM 1H-PhD1	90% H2O/10% D2O	0.94mM	3.1	ambient	310
3	2D NOESY	0.94mM 1H-PhD1	99% D2O, 1% H2O	0.94mM	3.1	ambient	310
4	E-COSY	0.94mM 1H-PhD1	99% D2O, 1% H2O	0.94mM	3.1	ambient	310
5	2D NOESY	0.94mM 1H-PhD1	90% H2O/10% D2O	0.94mM	3.1	ambient	280
6	DQF-COSY	0.94mM 1H-PhD1	90% H2O/10% D2O	0.94mM	3.1	ambient	280

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	750

NMR Refinement
Method	Details	Software
Torsion angle simulated annealing protocol, incorporated in CNS. Refinement in a box with explicit water molecules using the method of Linge & Nilges (1999)	The structures are based on 407 NOE-derived inter-residual distance constraints, 26 phi- and 28 chi1- angle constraints, and 30 distance constraints for 15 hydrogen bonds.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	19 (lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using standard 2D homonuclear techniques.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	Bruker
2	processing	XwinNMR	2.6	Bruker
3	data analysis	CCNMR	glxccExplorer	Cieslar & Kalus
4	structure solution	X-PLOR	3.851	Brunger
5	structure solution	CNS	1.1	Brunger
6	refinement	CNS	1.1	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 R01GM133198.