ISDA: 1T0Y

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	3D_13C-separated_NOESY	1 mM cofactor B ubiquitin-like domain U-15N, 13C; 20 mM sodium phosphate buffer; 50 mM NaCl	50 mM NaCl + 20 mM NaPO4	90% H2O/10% D2O	6.5	AMBIENT	298
2	3D_15N-separated_NOESY	1 mM cofactor B ubiquitin-like domain U-15N, 13C; 20 mM sodium phosphate buffer; 50 mM NaCl	50 mM NaCl + 20 mM NaPO4	90% H2O/10% D2O	6.5	AMBIENT	298
3	3D_13C-separated_NOESY aromatic	1 mM cofactor B ubiquitin-like domain U-15N, 13C; 20 mM sodium phosphate buffer; 50 mM NaCl	50 mM NaCl + 20 mM NaPO4	90% H2O/10% D2O	6.5	AMBIENT	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600

NMR Refinement

Method	Details	Software
TORSION ANGLE DYNAMICS FOLLOWED BY CARTESIAN MOLECULAR DYNAMICS IN EXPLICIT SOLVENT	The C-terminal residues 91-120 were disordered (as evidenced by 15N relaxation data) and were excluded from the model. INITIAL STRUCTURES WERE GENERATED USING THE CANDID MODULE OF CYANA. ADDITIONAL NOE ASSIGNMENTS WERE DETERMINED MANUALLY. PHI AND PSI TORSION ANGLE CONSTRAINTS WERE GENERATED FROM CHEMICAL SHIFT DATABASE SEARCHING USING THE PROGRAM TALOS (G. CORNILESCU).	1

NMR Ensemble Information

Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	4 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	collection	3.1	XwinNMR	BRUKER BIOSPIN
2	processing	2.1	NMRPipe	F. DELAGLIO
3	data analysis	1.4	XEASY	C. BARTELS
4	data analysis	1.1.0	SPSCAN	R. GLASER
5	refinement	1.0.6	CYANA	HERRMANN, GUENTERT, WUETHRICH
6	refinement	2.0.6	XPLOR-NIH	SCHWIETERS, KUSZEWSKI, TJANDRA, CLORE