Experiment: 2KDC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D TROSY 1H-15N HSQC	1.5 mM [U-100% 15N] DAGK	90% H2O/10% D2O		6.5	ambient	318
2	3D TROSY HNCO	1.0 mM [U-13C; U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
3	3D TROSY HNCA	1.0 mM [U-13C; U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
4	3D TROSY HN(CO)CA	1.0 mM [U-13C; U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
5	3D TROSY CBCA(CO)NH	1.0 mM [U-13C; U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
6	3D TROSY HNCACB	1.0 mM [U-13C; U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
7	3D 1H-15N TROSY - NOESY	1.0 mM [U-100% 13C; U-100% 15N; U-80% 2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
8	2D TROSY 1H-15N HQSC	1.4 mM [ U-15N; U-2H] DAGK	90% H2O/10% D2O		6.5	ambient	318
9	2D TROSY 1H-15N HQSC	1.0 mM [U-100% 15N] DAGK	90% H2O/10% D2O		6.5	ambient	318

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

NMR Refinement
Method	Details	Software
simulated annealing	used refine.py from XPLOR-NIH	X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	48
Conformers Submitted Total Number	16
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.19	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH	2.19	Schwieters, Kuszewski, Tjandra and Clore
3	peak picking	NMRView	5	Johnson, One Moon Scientific
4	data analysis	NMRView	5	Johnson, One Moon Scientific
5	chemical shift assignment	NMRView	5	Johnson, One Moon Scientific
6	dihedral angle restraints	TALOS		Cornilescu, Delaglio and Bax
7	data analysis	Sparky		Goddard
8	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
9	data analysis	ProcheckNMR		Laskowski and MacArthur

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.