ISDA: 2L9F

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	2D 1H-15N HSQC	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298
2	2D 1H-13C HSQC	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298
3	3D HN(CO)CA	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298
4	3D HNCA	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298
5	3D MQ (H)CCH-TOCSY	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298
6	4D 13C,15N edited-NOESY	50mM sodium phosphate; 50mM sodium chloride; 1mM DTT; 1mM EDTA; 1mM [U-99% 13C; U-99% 15N] meACP; 95% H2O/5% D2O	?	95% H2O/5% D2O	6.85	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800

NMR Refinement

Method	Details	Software
simulated annealing	?	1

NMR Ensemble Information

Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	chemical shift assignment	?	NMRspy	Zheng Yu
2	peak picking	?	NMRspy	Zheng Yu
3	processing	?	NMRPipe	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	geometry optimization	?	TALOS	Cornilescu, Delaglio and Bax
5	data analysis	?	Procheck	Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho
6	structure solution	2.1	CYANA	Guntert, Mumenthaler and Wuthrich
7	structure solution	?	MOLMOL	Koradi, Billeter and Wuthrich
8	refinement	2.1	CYANA	Guntert, Mumenthaler and Wuthrich