1V4R

Solution structure of Streptmycal repressor TraR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D NOESY	2mM TraR U-15N,13C; 50mM phosphate buffer Na, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM	6.5	1 atm	303
2	3D_13C-separated_NOESY	2mM TraR U-15N,13C; 50mM phosphate buffer Na, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM	6.5	1 atm	303
3	3D_15N-separated_NOESY	2mM TraR U-15N,13C; 50mM phosphate buffer Na, 100mM NaCl; 90% H2O, 10% D2O	90% H2O/10% D2O	100mM	6.5	1 atm	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, molecular dynamics, matrix relaxation, torsion angle dynamics		ANSIG

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	120
Conformers Submitted Total Number	10
Representative Model	4 (fewest violations)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	ANSIG	3.3	Kraulis, P
2	processing	Azara	2.7	Boucher, W.
3	structure solution	X-PLOR	3.1
4	collection	XwinNMR	2.6	Bruker
5	refinement	X-PLOR	3.1

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.