1IEZ

Solution Structure of 3,4-Dihydroxy-2-Butanone 4-Phosphate Synthase of Riboflavin Biosynthesis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2mM DHBPS U-15N,13C, 50mmol NaPO4, pH 6,	10%D2O, 90%H20	50mM NaPO4	6.0	1 atm	313
2	3D_13C-separated_NOESY	2mM DHBPS U-15N,13C, 50mmol NaPO4, pH 6,	10%D2O, 90%H20	50mM NaPO4	6.0	1 atm	313
3	3D_15N-separated_NOESY	2mM DHBPS U-15N,13C, 50mmol NaPO4, pH 6,	10%D2O, 90%H20	50mM NaPO4	6.0	1 atm	313
4	DQF-COSY	2mM DHBPS U-15N,13C, 50mmol NaPO4, pH 6,	10%D2O, 90%H20	50mM NaPO4	6.0	1 atm	313

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

NMR Refinement
Method	Details	Software
simulated annealing	730 NOE-derived distance constraints, 230 dihedral angle restraints, 40 distance restraints from hydrogen bonds	ANSIG

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	ANSIG	3.0	Kraulis
2	processing	Azara	3.3	Boucher
3	structure solution	X-PLOR	3.1	Brunger
4	refinement	X-PLOR	3.1	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.