ISDA: 1KDL

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D NOESY	3.5 MM YOPD(278-300); 20 MM SODIUM PHOSPHATE BUFFER, PH 4.5; 1 MM SODIUM AZIDE	20 mM SODIUM PHOSPHATE BUFFER	50% H2O; 10 D2O; 40% TFE	4.5	1	313
2	2D TOCSY	3.5 MM YOPD(278-300); 20 MM SODIUM PHOSPHATE BUFFER, PH 4.5; 1 MM SODIUM AZIDE	20 mM SODIUM PHOSPHATE BUFFER	50% H2O; 10 D2O; 40% TFE	4.5	1	313
3	DQF-COSY	3.5 MM YOPD(278-300); 20 MM SODIUM PHOSPHATE BUFFER, PH 4.5; 1 MM SODIUM AZIDE	20 mM SODIUM PHOSPHATE BUFFER	50% H2O; 10 D2O; 40% TFE	4.5	1	313
4	15N HSQC	3.5 MM YOPD(278-300); 20 MM SODIUM PHOSPHATE BUFFER, PH 4.5; 1 MM SODIUM AZIDE	20 mM SODIUM PHOSPHATE BUFFER	50% H2O; 10 D2O; 40% TFE	4.5	1	313
5	13C HSQC	3.5 MM YOPD(278-300); 20 MM SODIUM PHOSPHATE BUFFER, PH 4.5; 1 MM SODIUM AZIDE	20 mM SODIUM PHOSPHATE BUFFER	50% H2O; 10 D2O; 40% TFE	4.5	1	313

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
simulated annealing	STANDARD SIMULATED ANNEALING PROTOCOL USING XPLOR 3.851. DIHEDRAL RESTRAINTS WERE OBTAINED WITH TALOS	1

NMR Ensemble Information

Conformer Selection Criteria	structures with acceptable covalent geometry, structures with the least restraint violations, structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	1
Representative Model	1 (?)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	refinement	3.851	X-PLOR	Brunger
2	data analysis	2.6	XwinNMR	Bruker
3	iterative matrix relaxation	3.0	MARDIGRAS	Borgias
4	data analysis	98.040.21.02	TALOS	Cornilescu