1G5V

SOLUTION STRUCTURE OF THE TUDOR DOMAIN OF THE HUMAN SMN PROTEIN

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1.0 mM 15N; 20mM phosphate buffer pH 6.3; 30mM NaCl; 5mM DTT	90% H2O/10% D2O	20mM Phosphate 30mM NaCl	6.3	ambient	295
2	3D_13C-separated_NOESY	1.0 mM 15N,13C; 20mM phosphate buffer pH 6.3; 30mM NaCl; 5mM DTT	100% D2O
3	HNHA	1.0 mM 15N; 20mM phosphate buffer pH 6.3; 30mM NaCl; 5mM DTT	90% H2O/10% D2O	20mM Phosphate 30mM NaCl	6.3	ambient	295
4	IPAP (dipolar couplings)	1.0 mM 15N; 20mM phosphate buffer pH 6.3; 30mM NaCl; 5mM DTT	90% H2O/10% D2O	20mM Phosphate 30mM NaCl	6.3	ambient	295

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600

NMR Refinement
Method	Details	Software
mixed torsion and Cartesian angle dynamics simulated annealing protocol	1402 Unambiguous NOE distance restraints 50 Hydrogen bond restraints 44 HN-N dipolar couplings	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	back calculated data agree with experimental NOESY spectrum,structures with acceptable covalent geometry,structures with favorable non-bond energy,structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (closest to the average,lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	bruker
2	processing	NMRPipe		Delaglio,F et al. J. Biomol.NMR 6 277-293(1995)
3	data analysis	XEASY		Bartels et al. J.Biomol.NMR 5,1-10(1995)
4	refinement	CNS	0.3	bruenger et al. Acta Crystallogr.D Biol. Crystallogr. 54, 905-21 (1998)

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.