Experiment: 1TVJ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 100% D2O		0.06	6.8	ambient	298
2	3D_15N-separated_NOESY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
3	HNHA	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
4	HNHB	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
5	3D HNCACB	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
6	3D CBCA(CO)NH	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
7	3D HC(CO)NH-TOCSY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
8	3D C(CO)NH-TOCSY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 93% H2O, 7% D2O		0.06	6.8	ambient	298
9	3D HCCH-TOCSY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 100% D2O		0.06	6.8	ambient	298
10	3D HCCH-COSY	1 mM U-15N,13C cofilin; 50 mM KCl; 10 mM PIPES; 0.02% NaN3; pH 6.8 100% D2O		0.06	6.8	ambient	298

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

NMR Refinement
Method	Details	Software
torsion angle dynamics followed by simulated annealing		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	Structures with lowest energy, best covalent geometry, and least restraint violations
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	1.0	Frank Delaglio and Ad Bax
2	data analysis	XEASY	1.2	Tai-he Xia and Christian Bartels
3	structure solution	DYANA	1.5	Peter Guntert
4	refinement	X-PLOR	3.1	Axel Brunger

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.