Experiment: 2KMK

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
2	3D HNCA	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
3	3D HNCACB	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
4	3D CBCA(CO)NH	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
5	2D 1H-13C HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
6	3D 15N-edited TOCSY-HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
7	3D HCCH-TOCSY	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
8	3D 13C-edited NOESY-ctHSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
9	2D 13C,15N-edited TOCSY	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
10	2D 13C,15N-edited NOESY	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
11	3D 15N-edited 1H-15N NOESY-HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
12	3D 15N-edited 15N-15N NOESY-HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
13	2D 13C,15N-filtered 13C,15N-selected NOESY	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
14	3D 13C-edited 15N,13C-filtered NOESY-HSQC	25 mM [U-2H] sodium acetate-1, 0.1 mM zinc chloride-2, 0.1 mM beta-mercaptoethanol-3, 0.04 % sodium azide-4	93% H2O/7% D2O		6.0	ambient	305
15	2D 1H-15N TROSY-antiTROSY	25 mM [U-2H] sodium acetate-5, 0.1 mM zinc chloride-6, 0.1 mM beta-mercaptoethanol-7, 0.4 % sodium azide-8, 7.1 % polyacrylamide-9	93% H2O/7% D2O		6.0	ambient	305
16	3D (HA)CA(CO)NH	25 mM [U-2H] sodium acetate-5, 0.1 mM zinc chloride-6, 0.1 mM beta-mercaptoethanol-7, 0.4 % sodium azide-8, 7.1 % polyacrylamide-9	93% H2O/7% D2O		6.0	ambient	305
17	3D HNCO	25 mM [U-2H] sodium acetate-5, 0.1 mM zinc chloride-6, 0.1 mM beta-mercaptoethanol-7, 0.4 % sodium azide-8, 7.1 % polyacrylamide-9	93% H2O/7% D2O		6.0	ambient	305

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

NMR Refinement
Method	Details	Software
simulated annealing, distance geometry		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	12
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	NMRDraw		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5	chemical shift assignment	NMRView		Johnson, One Moon Scientific
6	data analysis	NMRView		Johnson, One Moon Scientific
7	structure solution	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
8	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra and Clore
9	collection	XwinNMR		Bruker Biospin

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.