Experiment: 2KSL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D CBCA(CO)NH	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
2	3D HNCACB	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
3	3D HNCO	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
4	3D 1H-15N NOESY	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
5	4D HCC(CO)NH	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
6	2D 1H-15N HSQC	150 uM [U-100% 13C; U-100% 15N] Ta1a-1	95% H2O/5% D2O	1	4.4	AMBIENT	298
7	3D 1H-13C NOESY	150 uM [U-100% 13C; U-100% 15N] Ta1a-2	100% D2O	1	4.4	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	BEST MOLPROBITY SCORE
Conformers Calculated Total Number	200
Conformers Submitted Total Number	25
Representative Model	1 (best molprobity score)

Additional NMR Experimental Information
Details	Mixing times were 200 ms (3D NOESY) and 12 ms (4D HCC(CO)NH).

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	noesy assignment	CYANA	2.1	P.GUNTERT ET AL.
2	structure solution	CYANA	2.1	P.GUNTERT ET AL.
3	refinement	CYANA	2.1	P.GUNTERT ET AL.

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 R01GM157729.