Experiment: 1YEL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.8 mM At1g16640 U-15N,13C, 20 mM PO4, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	70 mM	7.0	ambient	298
2	3D_15N-separated_NOESY	0.8 mM At1g16640 U-15N,13C, 20 mM PO4, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	70 mM	7.0	ambient	298
3	3D 13C-separated NOESY (aromatic)	0.8 mM At1g16640 U-15N,13C, 20 mM PO4, 50 mM NaCl, 90% H2O, 10% D2O	90% H2O/10% D2O	70 mM	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
Automated methods were used for backbone chemical shift assignment and iterative NOE refinement. Final structures were obtained by molecular dynamics in explicit solvent.	Structures are based on a total of 1294 NOE restraints (241 intra, 301 sequential, 193 medium, and 559 long range), and 144 phi and psi dihedral angle constraints.	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	All triple-resonance and NOESY spectra were acquired using a cryogenic probe.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	3.5	Bruker Biospin
2	processing	NMRPipe	2004	Frank Delaglio
3	data analysis	SPSCAN		Ralf Glaser
4	data analysis	XEASY	1.3
5	data analysis	GARANT	2.1
6	structure solution	CYANA	1.0.6	Peter Guntert
7	refinement	X-PLOR	NIH	G. Marius Clore

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.