Experiment: 2KL2

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	5D APSY CBCACONH	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
2	5D APSY HACACONH	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
3	4D APSY HACANH	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
4	3D APSY (HA)CANH	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
5	3D HNCA	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
6	3D aliphatic 1H-13C NOESY	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
7	3D aromatic 1H-13C NOESY	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298
8	3D 1H-15N NOESY	1.1 mM [U-100% 13C; U-100% 15N] gi-13879369, 25 mM sodium phosphate, 50 mM sodium chloride, 4.5 mM [U-100% 2H] DTT, 0.5 mM DTT	90% H2O/10% D2O	80.25	6.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Bruker	AVANCE	600

NMR Refinement
Method	Details	Software
simulated annealing		CARA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	80
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	CARA		Keller and Wuthrich
2	peak picking	ATNOS		Herrmann, Guntert and Wuthrich
3	collection of distance restraints	CANDID		Herrmann, Guntert and Wuthrich
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
5	refinement	OPAL		Luginbuhl, Guntert, Billeter and Wuthrich
6	geometric analysis of 2d apsy projections	GAPRO		Hiller, Fiorito, Wider Wuthrich
7	backbione assignment from apsy peaks	MATCH		Volk, Herrmann, Wuthrich
8	sidechain assignment with noesy spectra	ASCAN		Fiorito, Herrmann, Wuthrich

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.