2POA

Schistosoma mansoni Sm14 Fatty Acid-Binding Protein: improvement of protein stability by substitution of the single Cys62 residue

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	HNCA	U-15N, 13C; 50 mM phosphate buffer pH 6.3; 0.05% sodium Azide; 95% H2O, 5% D2O.	95% H2O/5% D2O	50 mM phosphate buffer	6.3	ambient	293
2	HNCOCA	U-15N, 13C; 50 mM phosphate buffer pH 6.3; 0.05% sodium Azide; 95% H2O, 5% D2O.	95% H2O/5% D2O	50 mM phosphate buffer	6.3	ambient	293
3	HNCACB	U-15N, 13C; 50 mM phosphate buffer pH 6.3; 0.05% sodium Azide; 95% H2O, 5% D2O.	95% H2O/5% D2O	50 mM phosphate buffer	6.3	ambient	293
4	CBCACONH	U-15N, 13C; 50 mM phosphate buffer pH 6.3; 0.05% sodium Azide; 95% H2O, 5% D2O.	95% H2O/5% D2O	50 mM phosphate buffer	6.3	ambient	293
5	3D_13C-separated_NOESY	U-15N, 13C; 100% D2O	100% D2O	50 mM phosphate buffer	6.3	ambient	293
6	3D_15N-separated_NOESY	U-15N, 13C; 50 mM phosphate buffer pH 6.3; 0.05% sodium Azide; 95% H2O, 5% D2O.	95% H2O/5% D2O	50 mM phosphate buffer	6.3	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
torsion angle dynamics using dyana software and further minimization with discover module of the insight package	minimization were conducted with 5000 iterations using steepest descents algorithim until the maximum derivative is less than 1.000 kcal/A followed by 50000 iterations using conjugate gradients until the maximum derivative is less than 0.00100cal/A	DYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	40
Conformers Submitted Total Number	17
Representative Model	17 (fewest violations)

Additional NMR Experimental Information
Details	the structure was determined using triple-resonance NMR spectroscopy

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5	Guntert, Braun and Wuthrich
2	refinement	Discover
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	NMRView		Johnson, One Moon Scientific

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.