1HZE

SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF RIBOFLAVIN SYNTHASE FROM E. COLI

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM U-15N,13C ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
2	NCH-NOESY	1 mM U-15N,13C ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
3	CCH-NOESY	1 mM U-15N,13C ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
4	CNH-NOESY	1 mM U-15N,13C ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
5	3D_15N-separated_NOESY	1 mM U-15N ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
6	NNH-NOESY	1 mM U-15N ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
7	2D 12C-filtered, 13C edited NOESY	1 mM U-15N ; excess U-15N,13C riboflavin 50 mM phosphate buffer 50 mM HCl	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300
8	HNHA	1 mM U-15N ; excess riboflavin	90% H2O, 10% D2O 50 mM phosphate buffer 50 mM HCl	50 mM	7.3	ambient	300

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DMX	600
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
simulated annealing	Structures based on 2569 NOE restraints (3532 intrares., 3652 sequential, 1592 medium-range, 3722 long-range, 71 intermolecular) 562 dihedral restraints, 422 h-bonds	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	(minimized average structure)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR
2	data analysis	AURELIA
3	structure solution	X-PLOR
4	refinement	X-PLOR

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.