1KZX | pdb_00001kzx

Solution structure of human intestinal fatty acid binding protein with a naturally-occurring single amino acid substitution (A54T)

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1H-1H_TOCSY, 1H-1H_NOESY	3mM T54 I-FABP, 20mM phosphate buffer, 0.05% sodium azide	95% H2O/5% D2O	20mM phosphate buffer	6.5	ambient	310
2	1H-15N_HSQC, 1H-15N_HTQC, 3D_1H-15N_TOCSY-HMQC, 3D_1H-15N_NOESY-HMQC	3mM T54 I-FABP U-15N, 20mM phosphate buffer, 0.05% sodium azide	95% H2O/5% D2O	20mM phosphate buffer	6.5	ambient	310

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

NMR Refinement
Method	Details	Software
simulated annealing combined with torsion angle dynamics and followed by energy minimization	the structures are based on a total number of 2497 distance restraints	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	300
Conformers Submitted Total Number	20

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	1.3	Bruker
2	data analysis	nmr2st	2.05	P. Pristovsek
3	structure solution	DYANA	1.5	P. Guentert
4	refinement	Discover	97	MSI

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 R01GM157729.