Experiment: 2KFS

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	300 mM [U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303
2	3D 1H-15N TOCSY	300 mM [U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303
3	2D 1H-1H NOESY	300 mM Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	100% D2O	0.15	4.6	ambient	303
4	3D HNCA	300 mM [U-13C; U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303
5	3D CBCA(CO)NH	300 mM [U-13C; U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303
6	3D HNCO	300 mM [U-13C; U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303
7	3D HCACO	300 mM [U-13C; U-15N] Rv2175c, 10 mM sodium acetate, 150 mM sodium chloride	95% H2O/5% D2O	0.15	4.6	ambient	303

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

NMR Refinement
Method	Details	Software
simulated annealing		Gifa

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	30
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	Gifa	4.44	Delsuc
2	data analysis	CINDY	1.7a	Padilla
3	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
4	refinement	CNS	1.2	Brunger, Adams, Clore, Gros, Nilges and Read
5	data analysis	Procheck	3.5.4	Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho

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.