2KFV

Structure of the amino-terminal domain of human FK506-binding protein 3 / Northeast Structural Genomics Consortium Target HT99A

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
2	2D 1H-13C HSQC	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
3	3D CBCA(CO)NH	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
4	3D C(CO)NH	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
5	3D HNCO	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
6	3D HNCA	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
7	3D HBHA(CO)NH	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
8	3D H(CCO)NH	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
9	3D HCCH-TOCSY	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
10	3D 1H-15N NOESY	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
11	3D 1H-13C NOESY	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298
12	3D IPAP HNCO	12.5 mg/ml [U-100% 13C; U-100% 15N] FKBP3-N, 10 mM TRIS, 500 mM NaCl	90% H2O/10% D2O	0.5	7.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
molecular dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	processing	MddNMR		Orekhov V
3	md water refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
4	chemical shift assignment	ABACUS		Alexander Lemak
5	noe assignment	ABACUS		Alexander Lemak
6	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.